Mrv1652310211601332D          

 26 30  0  0  1  0            999 V2000
   -1.5600   -3.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   -3.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -2.4277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -1.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -1.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9775   -2.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -3.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -3.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -3.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525   -3.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -4.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525   -5.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -0.9286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -0.9286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    0.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3275    0.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    0.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1034    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    1.6971    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 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
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12670

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCN1C2=C(NC(=N2)C23C[C@@H]4CC2C[C@H](C3)C4)C(=O)N(CCC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)/t12-,13+,14?,20?

> <INCHI_KEY>
PJBFVWGQFLYWCB-QUYAXPHCSA-N

> <FORMULA>
C20H28N4O2

> <MOLECULAR_WEIGHT>
356.47

> <EXACT_MASS>
356.221226158

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.65838209493059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dipropyl-8-[(1R,5S)-tricyclo[3.3.1.0^{3,7}]nonan-3-yl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.270957111000001

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.834110853710004

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7196866761606945

> <JCHEM_POLAR_SURFACE_AREA>
69.30000000000001

> <JCHEM_REFRACTIVITY>
99.06399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dipropyl-8-[(1R,5S)-tricyclo[3.3.1.0^{3,7}]nonan-3-yl]-7H-purine-2,6-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12670

> <SECONDARY_ACCESSION_NUMBERS>
DB05360

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rolofylline

> <SYNONYMS>
Rolofylline

$$$$