Mrv1718003291815392D          

 35 39  0  0  1  0            999 V2000
    0.1957   -4.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -4.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -3.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -3.5480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084   -3.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603   -3.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -2.1502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1535   -2.7632    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   -1.1105    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   -0.6980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055    0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    2.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    2.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    3.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    4.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    4.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    4.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -1.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5230    0.0000 N   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
   -0.6112   -5.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -5.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -5.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  1  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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
 22 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 11 31  1  0  0  0  0
 28 32  1  0  0  0  0
  1 34  1  0  0  0  0
  1 33  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02022

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C(O)CO)C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26N6O4/c26-23-21-22(16-8-10-19(11-9-16)35-18-6-2-1-3-7-18)29-31(24(21)28-15-27-23)17-5-4-12-30(13-17)25(34)20(33)14-32/h1-3,6-11,15,17,20,32-33H,4-5,12-14H2,(H2,26,27,28)/t17-,20?/m1/s1

> <INCHI_KEY>
NWKPMPRXJGMTKQ-DIAVIDTQSA-N

> <FORMULA>
C25H26N6O4

> <MOLECULAR_WEIGHT>
474.521

> <EXACT_MASS>
474.201553341

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
50.04776160115705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.5785395220000007

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.385831689120977

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.404880975628313

> <JCHEM_PKA_STRONGEST_BASIC>
4.057391012492538

> <JCHEM_POLAR_SURFACE_AREA>
139.62

> <JCHEM_REFRACTIVITY>
141.16620000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02022

> <NAME>
PCI-45227 (M37)

> <UNII>
29446230GA

$$$$