P1E
  Mrv0541 02241214012D          

 33 35  0  0  0  0            999 V2000
    0.3715    2.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    3.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715   -0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -2.2507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -1.4257    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820   -1.4257    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    0.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574   -0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -0.6007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -1.4257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1045   -1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594   -2.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844   -2.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -1.9106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2240   -1.6557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955   -0.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    0.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430    1.8743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    1.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    2.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    3.5243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274    2.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    4.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    3.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    4.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516   -1.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -1.3339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  2  0  0  0  0
  1 24  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  2  0  0  0  0
  3 10  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  2  0  0  0  0
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 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 33  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08341

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCC[C@@]1([H])N(C)C)NC1=NC(NC2=CC=C(C=C2)S(=O)(=O)NC)=NC=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H25F3N6O2S/c1-23-31(29,30)13-9-7-12(8-10-13)25-18-24-11-14(19(20,21)22)17(27-18)26-15-5-4-6-16(15)28(2)3/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/t15-,16-/m1/s1

> <INCHI_KEY>
CAUFYHKGKDJMQG-HZPDHXFCSA-N

> <FORMULA>
C19H25F3N6O2S

> <MOLECULAR_WEIGHT>
458.501

> <EXACT_MASS>
458.171179379

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0015155581511666

> <JCHEM_AVERAGE_POLARIZABILITY>
43.9329344690712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl)amino]-N-methylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.7725943546680374

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.779235309186777

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.656382842125652

> <JCHEM_PKA_STRONGEST_BASIC>
9.289918674636942

> <JCHEM_POLAR_SURFACE_AREA>
99.25

> <JCHEM_REFRACTIVITY>
114.1916

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08341

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide

$$$$