Mrv1718003291815552D          

 34 37  0  0  1  0            999 V2000
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   -0.3983   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1535   -2.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3653    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
   -0.3983    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    1.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    3.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    3.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    4.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    4.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    4.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    0.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -2.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   -3.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194   -3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -3.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -3.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574   -1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163   -1.2667    0.0000 O   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
  2  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 15 16  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
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  6 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
  5 25  1  0  0  0  0
 22 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  1 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 31  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02027

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H26N6O3/c1-2-21(33)27-15-18(7-6-14-32)31-25-22(24(26)28-16-29-25)23(30-31)17-10-12-20(13-11-17)34-19-8-4-3-5-9-19/h2-5,8-13,16,18,32H,1,6-7,14-15H2,(H,27,33)(H2,26,28,29)/t18-/m1/s1

> <INCHI_KEY>
IFSZBDPQFKDONK-GOSISDBHSA-N

> <FORMULA>
C25H26N6O3

> <MOLECULAR_WEIGHT>
458.522

> <EXACT_MASS>
458.206638721

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.99131150066637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R)-2-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypentyl]prop-2-enamide

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.887973165000001

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.06801230092712

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.271592498105996

> <JCHEM_PKA_STRONGEST_BASIC>
4.057484790227038

> <JCHEM_POLAR_SURFACE_AREA>
128.17999999999998

> <JCHEM_REFRACTIVITY>
141.4387

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypentyl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02027

> <NAME>
PCI-45752 (M34)

> <UNII>
R89W1G0ITW

$$$$