Mrv1652310211600472D          

 31 35  0  0  0  0            999 V2000
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    0.9475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    1.1191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -0.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081    2.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206    0.9858    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561    2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    2.1896    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  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12542

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1N=CC2=C(NC3CCOCC3)C(=CN=C12)C1=NN=C(CC2=C(C)N=C(C)S2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N7O2S/c1-4-28-20-15(11-23-28)19(25-14-5-7-29-8-6-14)16(10-22-20)21-27-26-18(30-21)9-17-12(2)24-13(3)31-17/h10-11,14H,4-9H2,1-3H3,(H,22,25)

> <INCHI_KEY>
AWDJJMXJUOHGLC-UHFFFAOYSA-N

> <FORMULA>
C21H25N7O2S

> <MOLECULAR_WEIGHT>
439.54

> <EXACT_MASS>
439.179044247

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
47.03163864561846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{5-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazol-2-yl}-1-ethyl-N-(oxan-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
0.36982718433333445

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.324198896792965

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
141.7172

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{5-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazol-2-yl}-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12542

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GSK-356278

$$$$