
 CHEMBL178695

 35 36  0  0  0  0  0  0  0  0999 V2000
   -1.3512    1.6345    0.0655 C   0  0  0  0  0
   -2.5722    0.8023   -0.3598 C   0  0  0  0  0
   -2.5543   -0.5091    0.3198 N   0  0  0  0  0
   -1.4092   -1.2998   -0.1391 C   0  0  0  0  0
   -0.0946   -0.5575   -0.0458 C   0  0  0  0  0
   -0.0613    0.8505   -0.0027 C   0  0  0  0  0
    1.1681    1.5245    0.0331 C   0  0  0  0  0
    2.3639    0.8088    0.0031 C   0  0  0  0  0
    2.3295   -0.5869   -0.0396 C   0  0  0  0  0
    1.1117   -1.2721   -0.0789 C   0  0  0  0  0
    3.8502   -1.4929   -0.1278 S   0  0  0  0  0
    3.5778   -2.7651   -0.7591 O   0  0  0  0  0
    4.8862   -0.6107   -0.6058 O   0  0  0  0  0
    4.1528   -1.8388    1.4883 N   0  0  0  0  0
    4.9029   -0.8410    2.3028 C   0  0  0  0  0
    6.3856   -0.6548    1.9382 C   0  0  0  0  0
    6.5959    0.4718    1.2281 F   0  0  0  0  0
    7.1255   -0.5514    3.0711 F   0  0  0  0  0
    6.8725   -1.7085    1.2473 F   0  0  0  0  0
   -3.8673    1.5558   -0.0389 C   0  0  0  0  0
   -4.9257    0.8362   -0.5097 F   0  0  0  0  0
   -1.4742    1.9876    1.0978 H   0  0  0  0  0
   -1.2769    2.5161   -0.5833 H   0  0  0  0  0
   -2.5503    0.6303   -1.4448 H   0  0  0  0  0
   -3.4170   -1.0070    0.0915 H   0  0  0  0  0
   -1.5633   -1.6122   -1.1796 H   0  0  0  0  0
   -1.3580   -2.2051    0.4761 H   0  0  0  0  0
    1.1970    2.6113    0.0761 H   0  0  0  0  0
    3.3104    1.3448    0.0070 H   0  0  0  0  0
    1.0986   -2.3589   -0.1399 H   0  0  0  0  0
    4.4022   -2.8215    1.6140 H   0  0  0  0  0
    4.8477   -1.1981    3.3384 H   0  0  0  0  0
    4.3825    0.1220    2.2834 H   0  0  0  0  0
   -3.8883    2.5344   -0.5279 H   0  0  0  0  0
   -4.0066    1.6962    1.0379 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>
CHEMBL178695

>  <PubChem CID>
10019263

>  <Formula>
C12H14F4N2O2S

>  <Molecular Weight>
326.310000

>  <IUPAC Name>
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>
C1C(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

>  <InChI Key>
GFLULHGGFBMVRA-UHFFFAOYSA-N

