Mrv1652310201623572D          

 39 43  0  0  0  0            999 V2000
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   -0.8212    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    6.8277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    9.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    8.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    5.1777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    4.0507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    5.4797    0.0000 F   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 36 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12323

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)

> <INCHI_KEY>
DUPWHXBITIZIKZ-UHFFFAOYSA-N

> <FORMULA>
C27H21F3N8O

> <MOLECULAR_WEIGHT>
530.515

> <EXACT_MASS>
530.179041817

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
52.465194865141555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.529717749666666

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.36748823239218

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.221414036024887

> <JCHEM_PKA_STRONGEST_BASIC>
6.29390566954884

> <JCHEM_POLAR_SURFACE_AREA>
110.51

> <JCHEM_REFRACTIVITY>
150.32119999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(pyrazin-2-yl)pyrimidin-2-yl]amino}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12323

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Radotinib

> <SYNONYMS>
Radotinib

$$$$