Mrv1909 11061921012D          

 29 33  0  0  0  0            999 V2000
    0.4768    0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -0.0143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    1.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768    1.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727    0.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    0.1459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078   -1.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515   -0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931   -1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546   -2.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -1.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231   -0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -0.0143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9920    0.3237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5451   -0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642    1.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7780   -1.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832   -2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   -2.4485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
  8 13  1  0  0  0  0
 17 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
 17 21  1  0  0  0  0
 20 22  1  1  0  0  0
 19  1  1  6  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11953

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1CN(CC2=NC=CC=N2)C[C@H]1C1=NC2=C(C=NN2C2CCOCC2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1

> <INCHI_KEY>
IWXUVYOOUMLUTQ-CZUORRHYSA-N

> <FORMULA>
C20H25N7O2

> <MOLECULAR_WEIGHT>
395.4582

> <EXACT_MASS>
395.206973079

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.407307981346975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(3S,4S)-4-methyl-1-[(pyrimidin-2-yl)methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-0.3488768343333323

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.15410984944193

> <JCHEM_PKA_STRONGEST_BASIC>
6.73278527360929

> <JCHEM_POLAR_SURFACE_AREA>
97.53

> <JCHEM_REFRACTIVITY>
120.25259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11953

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-04447943

> <SYNONYMS>
4H-pyrazolo(3,4-d)pyrimidin-4-one, 1,5-dihydro-6-((3S,4S)-4-methyl-1-(2-pyrimidinylmethyl)-3-pyrrolidinyl)-1-(tetrahydro-2H-pyran-4-yl)-; 6-((3S,4S)-4-Methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one

$$$$