Mrv0541 02231217582D          

 39 43  0  0  0  0            999 V2000
    1.9520    2.2210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.7920    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.9816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.7935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    5.2512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.0310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.7935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -5.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    4.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    4.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910    5.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -4.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -4.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -5.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -5.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  2  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 27  2  0  0  0  0
  8 28  1  0  0  0  0
  9 30  1  0  0  0  0
  9 32  2  0  0  0  0
 10 30  2  0  0  0  0
 10 35  1  0  0  0  0
 11 37  1  0  0  0  0
 11 39  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 29  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 28 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
 34 35  2  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04868

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)

> <INCHI_KEY>
InChIKey=HHZIURLSWUIHRB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.346903933188045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
529.183792976

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H22F3N7O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.407699999999998

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MASS>
529.5158

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.466664680071862

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.863355086170097

> <JCHEM_PKA_STRONGEST_BASIC>
6.29797186941306

> <JCHEM_POLAR_SURFACE_AREA>
97.62

> <JCHEM_REFRACTIVITY>
152.85009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nilotinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04868

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nilotinib

> <SYNONYMS>
AMN107

> <BRANDS>
Tasigna

$$$$