B1V
  Mrv0541 02231216372D          

 21 22  0  0  0  0            999 V2000
   -0.9193    4.3434    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443    3.5184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    3.5184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    2.2809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482    1.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    1.0434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097    1.0434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -1.0191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   -1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   -2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -2.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -1.4316    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  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03009

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC(=NC(SCC(=O)N2CCCCC2)=N1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19)

> <INCHI_KEY>
InChIKey=UDBHGUOSOKOIAX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.184486920923213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
321.075882012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14F3N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-1-(piperidin-1-yl)ethan-1-one

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.568754696666666

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MASS>
321.319

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.733598860550657

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.586595568159096

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1328101733121612

> <JCHEM_POLAR_SURFACE_AREA>
66.32000000000001

> <JCHEM_REFRACTIVITY>
73.31309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-1-(piperidin-1-yl)ethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03009

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(2-Oxo-2-Piperidin-1-Ylethyl)Thio]-6-(Trifluoromethyl)Pyrimidin-4(1h)-One

$$$$