
 CHEMBL539852

 63 65  0  0  0  0  0  0  0  0999 V2000
    1.4751   -0.4444   -0.1898 C   0  0  0  0  0
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    4.1630   -4.2471    3.2020 C   0  0  0  0  0
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    3.7073    0.2771   -0.9382 N   0  0  0  0  0
    5.1235    0.6131   -0.6382 C   0  0  0  0  0
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    5.2583    2.4594   -2.4044 C   0  0  0  0  0
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    6.8021    2.4465   -0.4431 N   0  0  0  0  0
    7.1638    4.1935   -0.4750 S   0  0  0  0  0
    5.9143    4.9059    0.0692 O   0  0  0  0  0
    8.1603    4.4016    0.6754 O   0  0  0  0  0
    7.7924    4.9083   -1.9990 C   0  0  0  0  0
    7.3875    6.1867   -2.3979 C   0  0  0  0  0
    7.8694    6.7362   -3.5891 C   0  0  0  0  0
    8.7526    6.0152   -4.4041 C   0  0  0  0  0
    9.1738    4.7331   -3.9863 C   0  0  0  0  0
    8.6936    4.1892   -2.7904 C   0  0  0  0  0
    9.1825    6.5996   -5.5560 O   0  0  0  0  0
    9.6760    5.9986   -6.7048 C   0  0  0  0  0
    9.0433    6.5620   -7.7960 F   0  0  0  0  0
   11.0320    6.2449   -6.8047 F   0  0  0  0  0
    9.4449    4.6358   -6.7480 F   0  0  0  0  0
    3.0280    2.5490    3.2785 Cl  0  0  0  0  0
    1.0681    0.5734   -0.3682 H   0  0  0  0  0
    0.9057   -0.8954    0.6515 H   0  0  0  0  0
    1.3156   -1.0557   -1.1030 H   0  0  0  0  0
    3.0248    0.2912    1.0498 H   0  0  0  0  0
    3.5409   -2.2708   -1.6630 H   0  0  0  0  0
    4.2753   -4.5852   -1.3470 H   0  0  0  0  0
    4.5805   -5.5129    0.9050 H   0  0  0  0  0
    4.4697   -5.2793    3.3216 H   0  0  0  0  0
    3.9968   -3.9247    5.3197 H   0  0  0  0  0
    3.2746   -1.5755    5.0929 H   0  0  0  0  0
    3.0163   -0.5593    2.9141 H   0  0  0  0  0
    3.1789    1.1443   -1.1853 H   0  0  0  0  0
    5.3442    0.3886    0.4303 H   0  0  0  0  0
    5.8732   -1.3234   -1.3537 H   0  0  0  0  0
    7.1184   -0.0519   -1.2439 H   0  0  0  0  0
    6.5561   -0.5338   -3.6252 H   0  0  0  0  0
    4.8266   -0.1470   -3.3200 H   0  0  0  0  0
    7.2257    1.7744   -3.0327 H   0  0  0  0  0
    5.9992    1.8055   -4.3441 H   0  0  0  0  0
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    6.9202    2.1320    0.5475 H   0  0  0  0  0
    6.6986    6.7560   -1.7873 H   0  0  0  0  0
    7.5474    7.7260   -3.8881 H   0  0  0  0  0
    9.8780    4.1536   -4.5634 H   0  0  0  0  0
    9.0239    3.2067   -2.4793 H   0  0  0  0  0
    3.7548    2.4580    2.1150 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
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 31 32  1  0  0  0
 35 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL539852

>  <PubChem CID>
11849468

>  <Formula>
C25H28ClF3N2O3S

>  <Molecular Weight>
529.015000

>  <IUPAC Name>
N-[(1S,2S)-2-[[(1S)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NC3CCCCC3NS(=O)(=O)C4=CC=C(C=C4)OC(F)(F)F.Cl

>  <Isomeric SMILES>
C[C@@H](C1=CC=CC2=CC=CC=C21)N[C@H]3CCCC[C@@H]3NS(=O)(=O)C4=CC=C(C=C4)OC(F)(F)F.Cl

>  <InChI Std. ID>
InChI=1S/C25H27F3N2O3S.ClH/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)29-23-11-4-5-12-24(23)30-34(31,32)20-15-13-19(14-16-20)33-25(26,27)28;/h2-3,6-10,13-17,23-24,29-30H,4-5,11-12H2,1H3;1H/t17-,23-,24-;/m0./s1

>  <InChI Key>
FTQTUGKVMYXBLG-XDNMHHATSA-N

