Mrv1718003291815432D          

 35 38  0  0  1  0            999 V2000
    0.7478   -5.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.9971    5.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    4.7684    0.0000 C   0  7  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
  3  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
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 14 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
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 12 32  1  0  0  0  0
 29 33  1  0  0  0  0
 34 35  1  0  0  0  0
M  CHG  1  35  -3
M  END
> <DATABASE_ID>
DBMET02023

> <DATABASE_NAME>
drugbank

> <SMILES>
[C-3]O.NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24N6O2.CHO/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19;1-2/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28);2H/q;-3/t18-;/m1./s1

> <INCHI_KEY>
YVYKFVQMWGMITO-GMUIIQOCSA-N

> <FORMULA>
C26H25N6O3

> <MOLECULAR_WEIGHT>
469.527

> <EXACT_MASS>
469.200459429

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.8409796208888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-3

> <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]prop-2-en-1-one; hydroxymethanetriide

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.630226299333334

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.69607468212975

> <JCHEM_PKA_STRONGEST_BASIC>
4.057408726522325

> <JCHEM_POLAR_SURFACE_AREA>
99.16

> <JCHEM_REFRACTIVITY>
138.07410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxymethanetriide; ibrutinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02023

> <NAME>
PCI-45773 (M35)

$$$$