Mrv1909 11231916302D          

 22 23  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -1.5394    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  2  0  0  0  0
  6 21  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 17  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03009

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(SCC(=O)N2CCCCC2)=NC(=O)C=C1C(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>
UDBHGUOSOKOIAX-UHFFFAOYSA-N

> <FORMULA>
C12H14F3N3O2S

> <MOLECULAR_WEIGHT>
321.319

> <EXACT_MASS>
321.075882012

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.391115652795996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-6-(trifluoromethyl)-1,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
0.9816194243333329

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.133043550349118

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.511746184216613

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3808756523490016

> <JCHEM_POLAR_SURFACE_AREA>
61.77

> <JCHEM_REFRACTIVITY>
73.57939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03009

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00609

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{[2-Oxo-2-(1-piperidinyl)ethyl]sulfanyl}-6-(trifluoromethyl)-4(1H)-pyrimidinone

$$$$