Mrv1652310211600562D          

 30 33  0  0  0  0            999 V2000
   -5.6147   -4.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897   -4.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3772   -3.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522   -3.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397   -2.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -2.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -3.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -3.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -4.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397   -4.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522   -4.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -4.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -5.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -6.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -1.9147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272   -1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7272   -0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    1.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127    0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897    0.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    2.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    3.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562    3.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    3.5202    0.0000 O   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  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12569

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCN1C2=C(NC(=N2)C23CCC(CCC(O)=O)(CC2)CC3)C(=O)N(CCC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)

> <INCHI_KEY>
ZWTVVWUOTJRXKM-UHFFFAOYSA-N

> <FORMULA>
C22H32N4O4

> <MOLECULAR_WEIGHT>
416.522

> <EXACT_MASS>
416.242355526

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.373437919656624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)bicyclo[2.2.2]octan-1-yl]propanoic acid

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.4741561709999997

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.864144101277945

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.133173823825239

> <JCHEM_PKA_STRONGEST_BASIC>
-0.690070524143345

> <JCHEM_POLAR_SURFACE_AREA>
106.60000000000001

> <JCHEM_REFRACTIVITY>
111.71249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[2.2.2]octan-1-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12569

> <SECONDARY_ACCESSION_NUMBERS>
DB05640

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tonapofylline

> <SYNONYMS>
Tonapofylline

$$$$