KS1
  Mrv0541 02241213492D          

 24 28  0  0  0  0            999 V2000
    2.0426    0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358   -0.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821   -0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096   -0.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576    0.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971   -0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -1.7551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -2.1967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   -1.2405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106    0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242    0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242    1.5140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    1.6715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106    1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  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
  6  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  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
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08052

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C2C(=NC=N1)N(N=C2C1=CC2=C(NC=C2)N=C1)C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)

> <INCHI_KEY>
InChIKey=NVRXTLZYXZNATH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.54908391172357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
319.154543579

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17N7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopentyl-3-{1H-pyrrolo[2,3-b]pyridin-5-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.265796200333333

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
319.3638

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.68425261720194

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.94783122318724

> <JCHEM_PKA_STRONGEST_BASIC>
6.5734446930598045

> <JCHEM_POLAR_SURFACE_AREA>
98.3

> <JCHEM_REFRACTIVITY>
102.97949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclopentyl-3-{7H-pyrrolo[2,3-b]pyridin-3-yl}pyrazolo[3,4-d]pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08052

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

$$$$