
 CHEMBL425522

 35 36  0  0  0  0  0  0  0  0999 V2000
   -1.5684    1.6583    0.0926 C   0  0  0  0  0
   -2.7744    0.8567   -0.4262 C   0  0  0  0  0
   -2.7262   -0.5271    0.0857 N   0  0  0  0  0
   -1.5649   -1.2313   -0.4602 C   0  0  0  0  0
   -0.2672   -0.4793   -0.2688 C   0  0  0  0  0
   -0.2616    0.9137   -0.0599 C   0  0  0  0  0
    0.9548    1.5950    0.0990 C   0  0  0  0  0
    2.1645    0.9027    0.0387 C   0  0  0  0  0
    2.1571   -0.4754   -0.1861 C   0  0  0  0  0
    0.9520   -1.1680   -0.3400 C   0  0  0  0  0
    3.6840   -1.3785   -0.1601 S   0  0  0  0  0
    4.6289   -0.6360    0.6406 O   0  0  0  0  0
    3.3922   -2.7702    0.0872 O   0  0  0  0  0
    4.2140   -1.2270   -1.7503 N   0  0  0  0  0
    3.7902   -2.2679   -2.7305 C   0  0  0  0  0
    4.4038   -3.6652   -2.5308 C   0  0  0  0  0
    3.5026   -4.5494   -2.0566 F   0  0  0  0  0
    4.8426   -4.1465   -3.7215 F   0  0  0  0  0
    5.4713   -3.6391   -1.7035 F   0  0  0  0  0
   -4.0848    1.5327   -0.0084 C   0  0  0  0  0
   -5.1281    0.8561   -0.5689 F   0  0  0  0  0
   -1.6991    1.8865    1.1587 H   0  0  0  0  0
   -1.5114    2.6106   -0.4488 H   0  0  0  0  0
   -2.7558    0.8201   -1.5240 H   0  0  0  0  0
   -3.5793   -1.0134   -0.1962 H   0  0  0  0  0
   -1.7084   -1.4177   -1.5318 H   0  0  0  0  0
   -1.4970   -2.2039    0.0401 H   0  0  0  0  0
    0.9621    2.6654    0.2944 H   0  0  0  0  0
    3.1000    1.4374    0.1877 H   0  0  0  0  0
    0.9557   -2.2461   -0.4897 H   0  0  0  0  0
    5.1971   -0.9468   -1.7752 H   0  0  0  0  0
    4.0956   -1.8958   -3.7156 H   0  0  0  0  0
    2.6972   -2.3309   -2.7526 H   0  0  0  0  0
   -4.1302    2.5658   -0.3655 H   0  0  0  0  0
   -4.2238    1.5279    1.0777 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 30  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 20 21  1  0  0  0
 20 34  1  0  0  0
 20 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL425522

>  <PubChem CID>
10471609

>  <Formula>
C12H14F4N2O2S

>  <Molecular Weight>
326.310000

>  <IUPAC Name>
(3R)-3-(fluoromethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(NCC2=C1C=CC(=C2)S(=O)(=O)NCC(F)(F)F)CF

>  <Isomeric SMILES>
C1[C@@H](NCC2=C1C=CC(=C2)S(=O)(=O)NCC(F)(F)F)CF

>  <InChI Std. ID>
InChI=1S/C12H14F4N2O2S/c13-5-10-3-8-1-2-11(4-9(8)6-17-10)21(19,20)18-7-12(14,15)16/h1-2,4,10,17-18H,3,5-7H2/t10-/m1/s1

>  <InChI Key>
GFLULHGGFBMVRA-SNVBAGLBSA-N

