Mrv1652312081619462D          

 41 43  0  0  0  0            999 V2000
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   -1.2504    1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785    1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785    0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    0.1819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938    0.1819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083    0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083    1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938    1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    1.4194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938    2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083    3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083    3.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938    4.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    3.8944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930    0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074    0.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   -0.6431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074   -1.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364   -1.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364   -1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074   -1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -3.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894   -3.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344   -4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -4.3876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545   -3.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -5.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509   -0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -0.2306    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -1.3575    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384    0.0714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.7050    0.0000 Cl  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
 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
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  5 21  1  0  0  0  0
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 30 34  1  0  0  0  0
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 36 37  1  0  0  0  0
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 36 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001325

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H22F3N7O.ClH.H2O/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);1H;1H2

> <INCHI_KEY>
YCBPQSYLYYBPDW-UHFFFAOYSA-N

> <FORMULA>
C28H25ClF3N7O2

> <MOLECULAR_WEIGHT>
584.0

> <EXACT_MASS>
583.1710353

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
52.9272333941001

> <JCHEM_BIOAVAILABILITY>
0

> <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-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide hydrate hydrochloride

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
5.361539851000001

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.369497607023657

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.375387336969162

> <JCHEM_PKA_STRONGEST_BASIC>
6.297932660037814

> <JCHEM_POLAR_SURFACE_AREA>
97.62000000000002

> <JCHEM_REFRACTIVITY>
152.85009999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nilotinib hydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001325

> <NAME>
Nilotinib hydrochloride monohydrate

> <DRUG_DRUGBANK_ID>
DB04868

> <DRUG_NAME>
Nilotinib

> <CAS_NUMBER>
923288-90-8

> <UNII>
5JHU0N1R6K

$$$$