CK4
  Mrv0541 02231216332D          

 24 26  0  0  0  0            999 V2000
   -0.6847    4.6848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097    3.8598    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403    3.8598    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992    2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    0.5598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    0.5598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -0.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -2.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -2.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317   -3.1847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -3.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7 10  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  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02915

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(C)=C(S1)C1=CC=NC(NC2=CC=C(C=C2)C(F)(F)F)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23)

> <INCHI_KEY>
InChIKey=MEZFDQUDLQCVNX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.82635756867748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
350.081301741

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13F3N4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
3.989305189333334

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MASS>
350.361

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.067005977752949

> <JCHEM_PKA_STRONGEST_BASIC>
2.687022930224223

> <JCHEM_POLAR_SURFACE_AREA>
50.7

> <JCHEM_REFRACTIVITY>
85.9171

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02915

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(4-Trifluoromethyl-Phenyl)-Amine

$$$$