Mrv1909 07282220212D          

 22 23  0  0  1  0            999 V2000
   -0.7705   -0.3084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554    0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705    1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285   -0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719    1.5963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    2.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    2.8339    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    2.4214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    2.4214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255   -1.0931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4734   -1.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -2.0492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -1.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027   -2.3041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -2.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  3  0  0  0  0
  6 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  5 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 16 19  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16888

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](CS(C)(=O)=O)N1C=CC2=C1C=CC(C#N)=C2C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C14H13F3N2O2S/c1-9(8-22(2,20)21)19-6-5-11-12(19)4-3-10(7-18)13(11)14(15,16)17/h3-6,9H,8H2,1-2H3/t9-/m1/s1

> <INCHI_KEY>
SKDVMPZQJMZEAC-SECBINFHSA-N

> <FORMULA>
C14H13F3N2O2S

> <MOLECULAR_WEIGHT>
330.33

> <EXACT_MASS>
330.06498333

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.23158131144158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R)-1-methanesulfonylpropan-2-yl]-4-(trifluoromethyl)-1H-indole-5-carbonitrile

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.125896100333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
62.86

> <JCHEM_REFRACTIVITY>
76.22269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tanshinone I

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16888

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GSK-2881078

$$$$