
 CHEMBL177101

 38 39  0  0  0  0  0  0  0  0999 V2000
   -2.1124    1.9637   -0.3843 C   0  0  0  0  0
   -3.3299    1.0581   -0.6574 C   0  0  0  0  0
   -3.1999   -0.2161    0.0751 N   0  0  0  0  0
   -2.0472   -0.9759   -0.4234 C   0  0  0  0  0
   -0.7681   -0.1744   -0.4875 C   0  0  0  0  0
   -0.7965    1.2324   -0.5141 C   0  0  0  0  0
    0.4020    1.9588   -0.5864 C   0  0  0  0  0
    1.6260    1.2950   -0.6601 C   0  0  0  0  0
    1.6500   -0.1009   -0.6662 C   0  0  0  0  0
    0.4645   -0.8380   -0.5791 C   0  0  0  0  0
    3.2102   -0.9415   -0.7314 S   0  0  0  0  0
    4.0947   -0.2929    0.2161 O   0  0  0  0  0
    2.9879   -2.3643   -0.7211 O   0  0  0  0  0
    3.7897   -0.5223   -2.2614 N   0  0  0  0  0
    3.3613   -1.3348   -3.4078 C   0  0  0  0  0
    3.6656   -0.5792   -4.6907 C   0  0  0  0  0
    3.3234   -1.4129   -5.9015 C   0  0  0  0  0
    3.0657   -0.6201   -6.9649 F   0  0  0  0  0
    4.3510   -2.2233   -6.2356 F   0  0  0  0  0
    2.2369   -2.1852   -5.6961 F   0  0  0  0  0
   -4.6164    1.7951   -0.2658 C   0  0  0  0  0
   -4.7444    2.9107   -1.0360 F   0  0  0  0  0
   -2.1672    2.3727    0.6331 H   0  0  0  0  0
   -2.1293    2.8073   -1.0856 H   0  0  0  0  0
   -3.3819    0.8514   -1.7354 H   0  0  0  0  0
   -4.0369   -0.7828   -0.0557 H   0  0  0  0  0
   -2.2667   -1.3657   -1.4250 H   0  0  0  0  0
   -1.9022   -1.8338    0.2431 H   0  0  0  0  0
    0.3838    3.0466   -0.5728 H   0  0  0  0  0
    2.5510    1.8649   -0.7006 H   0  0  0  0  0
    0.4967   -1.9260   -0.5672 H   0  0  0  0  0
    4.7672   -0.2312   -2.2073 H   0  0  0  0  0
    2.2830   -1.5167   -3.3432 H   0  0  0  0  0
    3.8866   -2.2954   -3.3904 H   0  0  0  0  0
    4.7289   -0.3106   -4.7287 H   0  0  0  0  0
    3.1051    0.3621   -4.7098 H   0  0  0  0  0
   -4.6120    2.1052    0.7841 H   0  0  0  0  0
   -5.4992    1.1721   -0.4420 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  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 29  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 31  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 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL177101

>  <PubChem CID>
11349402

>  <Formula>
C13H16F4N2O2S

>  <Molecular Weight>
340.337000

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

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1

>  <InChI Key>
BBUDQLKRZPRPFD-LLVKDONJSA-N

