F1G
  Mrv0541 02241213372D          

 19 20  0  0  0  0            999 V2000
   -1.4444   -2.5530    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159   -1.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089   -1.5745    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -1.9175    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354   -0.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    0.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549    0.2170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -0.6035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959    1.0016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -0.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422    0.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723    1.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    0.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157    0.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    1.0786    0.0000 S   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 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07733

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=C(C2=C1SC(=C2)C(=O)NCCS)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H10F3N3OS2/c1-16-9-5(7(15-16)10(11,12)13)4-6(19-9)8(17)14-2-3-18/h4,18H,2-3H2,1H3,(H,14,17)

> <INCHI_KEY>
HDKGQVZBBSICLG-UHFFFAOYSA-N

> <FORMULA>
C10H10F3N3OS2

> <MOLECULAR_WEIGHT>
309.331

> <EXACT_MASS>
309.021737952

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0008480423352524229

> <JCHEM_AVERAGE_POLARIZABILITY>
27.769663441013922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.431543734

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.96251975688207

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.071266249968602

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1441793982380086

> <JCHEM_POLAR_SURFACE_AREA>
46.92

> <JCHEM_REFRACTIVITY>
79.15519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07733

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE

$$$$