Mrv1909 02102000262D          

 24 28  0  0  0  0            999 V2000
   -1.4037    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   -0.0646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -1.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -1.1446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802   -0.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    1.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -1.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571   -3.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511   -3.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    2.3835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089    0.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    1.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    2.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    3.2754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282    3.1077    0.0000 C   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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  2  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  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
 11 15  1  0  0  0  0
  7 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 22 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08052

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1C(=NN2C1CCCC1)C1=CC2=C(NC=C2)N=C1

> <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>
NVRXTLZYXZNATH-UHFFFAOYSA-N

> <FORMULA>
C17H17N7

> <MOLECULAR_WEIGHT>
319.3638

> <EXACT_MASS>
319.154543579

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005438028930709258

> <JCHEM_AVERAGE_POLARIZABILITY>
34.57375530783874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.648331162152875

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.947338835049106

> <JCHEM_PKA_STRONGEST_BASIC>
3.7403646339095706

> <JCHEM_POLAR_SURFACE_AREA>
98.30000000000001

> <JCHEM_REFRACTIVITY>
102.9795

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08052

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PP-121

$$$$