Mrv1572012251505162D          

 27 29  0  0  1  0            999 V2000
   -0.9709    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747    2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417    2.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019    0.6888    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    2.4954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825    1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    1.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    2.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532    2.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709    3.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532    3.4254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    3.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    4.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    3.4978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5482    4.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830    2.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    2.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125    0.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    4.6740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542    4.6232    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    3.4525    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
  6 11  1  0  0  0  0
  1 15  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
  8  9  1  0  0  0  0
  2  8  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 22  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7 23  2  0  0  0  0
  7 24  2  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05498

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@](O)(C(=O)NC1=CC=CC2=C1C(=O)C1=C(CS2(=O)=O)C=CS1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H12F3NO5S2/c1-15(23,16(17,18)19)14(22)20-9-3-2-4-10-11(9)12(21)13-8(5-6-26-13)7-27(10,24)25/h2-6,23H,7H2,1H3,(H,20,22)/t15-/m0/s1

> <INCHI_KEY>
NAFSYPCVPLWHFY-HNNXBMFYSA-N

> <FORMULA>
C16H12F3NO5S2

> <MOLECULAR_WEIGHT>
419.39

> <EXACT_MASS>
419.010899327

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.76403220454694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-{2,9,9-trioxo-4,9λ⁶-dithiatricyclo[8.4.0.0³,⁷]tetradeca-1(10),3(7),5,11,13-pentaen-14-yl}propanamide

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.759486019666666

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.017083780678787

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.447126166912064

> <JCHEM_PKA_STRONGEST_BASIC>
-5.224394524375312

> <JCHEM_POLAR_SURFACE_AREA>
100.53999999999999

> <JCHEM_REFRACTIVITY>
92.4725

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-{2,9,9-trioxo-4,9λ⁶-dithiatricyclo[8.4.0.0³,⁷]tetradeca-1(10),3(7),5,11,13-pentaen-14-yl}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05498

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
KW-7158

$$$$