Mrv1718003291815472D          

 36 38  0  0  1  0            999 V2000
   -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   -1.3653    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   -0.6979    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
   -1.4602    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    2.1519    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    4.5058    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    4.1628    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
   -0.9971    5.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    4.7684    0.0000 C   0  7  0  0  0  0  0  0  0  0  0  0
    0.9604   -2.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   -3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194   -3.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -3.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -3.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574   -1.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -1.2668    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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 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
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  1 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 33  2  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  CHG  1  28  -3
M  END
> <DATABASE_ID>
DBMET02024

> <DATABASE_NAME>
drugbank

> <SMILES>
[C-3]O.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.CHO/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;1-2/h2-5,8-13,16,18,32H,1,6-7,14-15H2,(H,27,33)(H2,26,28,29);2H/q;-3/t18-;/m1./s1

> <INCHI_KEY>
VREVLAZVADFORD-GMUIIQOCSA-N

> <FORMULA>
C26H27N6O4

> <MOLECULAR_WEIGHT>
487.542

> <EXACT_MASS>
487.211024113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.99274543668875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-3

> <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; hydroxymethanetriide

> <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; hydroxymethanetriide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02024

> <NAME>
M17

$$$$