Mrv1652301121721422D          

 46 49  0  0  0  0            999 V2000
   -0.5228    3.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    2.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    1.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    0.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    1.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228   -0.2817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517   -0.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -1.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228   -1.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228   -2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -3.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517   -2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517   -1.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662   -3.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807   -3.5817    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787   -2.4547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537   -3.8837    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -3.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228   -4.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917   -3.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -4.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -5.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917   -5.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228   -5.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206   -5.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    2.1933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    3.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    3.4308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    4.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    4.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206    4.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206    3.4308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    4.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    5.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496    5.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640    5.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640    4.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496    4.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498    0.0000    0.0000 O   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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
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 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002102

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CN1CCN(CC2=CC=C(C=C2C(F)(F)F)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CC=CN=C3)=C(C)N=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H29F3N8O.CH4O3S/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40;1-5(2,3)4/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38);1H3,(H,2,3,4)

> <INCHI_KEY>
ZSASDYCFROUKTJ-UHFFFAOYSA-N

> <FORMULA>
C30H33F3N8O4S

> <MOLECULAR_WEIGHT>
658.7

> <EXACT_MASS>
658.229757238

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.75312283352063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(6-methyl-5-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}pyridin-3-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide; methanesulfonic acid

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.6557978893333347

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.179707356190107

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.208645069317516

> <JCHEM_PKA_STRONGEST_BASIC>
7.568682752812557

> <JCHEM_POLAR_SURFACE_AREA>
99.17000000000002

> <JCHEM_REFRACTIVITY>
152.29639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(6-methyl-5-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}pyridin-3-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002102

> <NAME>
Flumatinib Mesylate

> <DRUG_DRUGBANK_ID>
DB11904

> <DRUG_NAME>
Flumatinib

> <CAS_NUMBER>
895519-91-2

> <UNII>
95Y8L63NBC

$$$$