Mrv1909 06082216122D          

 34 37  0  0  0  0            999 V2000
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   15.8813  -20.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5957  -21.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3100  -20.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3100  -20.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5957  -19.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5957  -18.9339    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1668  -21.4087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1668  -19.7587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4623  -20.1656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7626  -19.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7625  -18.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0480  -18.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3336  -18.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3336  -19.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0480  -20.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0482  -20.9959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206  -20.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9556  -19.6996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017  -20.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5624  -20.9584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8751  -21.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03512

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18F3N5O2S2/c1-11(2)21-29-18(19(33-21)16-9-10-27-22(26)28-16)12-5-3-8-15(17(12)25)30-34(31,32)20-13(23)6-4-7-14(20)24/h3-11,30H,1-2H3,(H2,26,27,28)

> <INCHI_KEY>
MQEHPCURISZMGR-UHFFFAOYSA-N

> <FORMULA>
C22H18F3N5O2S2

> <MOLECULAR_WEIGHT>
505.53

> <EXACT_MASS>
505.085401677

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.911566548371611

> <JCHEM_AVERAGE_POLARIZABILITY>
47.76750592974711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[5-(2-aminopyrimidin-4-yl)-2-(propan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzene-1-sulfonamide

> <JCHEM_LOGP>
4.903603715333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.33667662337665

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.156418553045996

> <JCHEM_PKA_STRONGEST_BASIC>
2.9838908539176483

> <JCHEM_POLAR_SURFACE_AREA>
110.85999999999999

> <JCHEM_REFRACTIVITY>
123.0131

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
desmethyl dabrafenib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03512

> <NAME>
Desmethyl-dabrafenib

> <UNII>
3EHQ1EWE0D

$$$$