
 CHEMBL537426

 63 65  0  0  0  0  0  0  0  0999 V2000
    1.5534   -0.2381    0.0435 C   0  0  0  0  0
    3.0559   -0.1696    0.3611 C   0  0  0  0  0
    3.5541   -1.6120    0.4927 C   0  0  0  0  0
    3.7733   -2.3450   -0.6920 C   0  0  0  0  0
    4.2039   -3.6683   -0.6533 C   0  0  0  0  0
    4.3998   -4.3094    0.5637 C   0  0  0  0  0
    4.1592   -3.6333    1.7658 C   0  0  0  0  0
    4.3207   -4.3145    2.9832 C   0  0  0  0  0
    4.0581   -3.6709    4.1899 C   0  0  0  0  0
    3.6372   -2.3442    4.1961 C   0  0  0  0  0
    3.4776   -1.6438    2.9970 C   0  0  0  0  0
    3.7363   -2.2723    1.7523 C   0  0  0  0  0
    3.7532    0.5963   -0.7021 N   0  0  0  0  0
    5.1383    1.0254   -0.3674 C   0  0  0  0  0
    6.1643    0.0356   -0.9750 C   0  0  0  0  0
    6.0819    0.0390   -2.5135 C   0  0  0  0  0
    6.3505    1.4440   -3.0708 C   0  0  0  0  0
    5.3668    2.4607   -2.4701 C   0  0  0  0  0
    5.4177    2.4657   -0.9181 C   0  0  0  0  0
    6.6931    2.9901   -0.3880 N   0  0  0  0  0
    6.9000    4.7414   -0.6407 S   0  0  0  0  0
    5.5816    5.3903   -0.1887 O   0  0  0  0  0
    7.8477    5.1783    0.4858 O   0  0  0  0  0
    7.4644    5.3384   -2.2387 C   0  0  0  0  0
    7.0054    6.5631   -2.7351 C   0  0  0  0  0
    7.4406    7.0234   -3.9813 C   0  0  0  0  0
    8.3298    6.2635   -4.7532 C   0  0  0  0  0
    8.8052    5.0376   -4.2386 C   0  0  0  0  0
    8.3720    4.5840   -2.9885 C   0  0  0  0  0
    8.7139    6.7590   -5.9622 O   0  0  0  0  0
    9.2022    6.0741   -7.0650 C   0  0  0  0  0
    8.5353    6.5261   -8.1874 F   0  0  0  0  0
   10.5490    6.3436   -7.2130 F   0  0  0  0  0
    9.0051    4.7074   -6.9869 F   0  0  0  0  0
   -1.0765   -0.7812   -3.0057 Cl  0  0  0  0  0
    1.1228    0.7844   -0.0225 H   0  0  0  0  0
    1.0185   -0.7774    0.8551 H   0  0  0  0  0
    1.3737   -0.7626   -0.9186 H   0  0  0  0  0
    3.1244    0.4046    1.3015 H   0  0  0  0  0
    3.6184   -1.8793   -1.6559 H   0  0  0  0  0
    4.3797   -4.2047   -1.5772 H   0  0  0  0  0
    4.7237   -5.3437    0.5697 H   0  0  0  0  0
    4.6372   -5.3511    2.9971 H   0  0  0  0  0
    4.1722   -4.2059    5.1240 H   0  0  0  0  0
    3.4268   -1.8529    5.1380 H   0  0  0  0  0
    3.1385   -0.6271    3.0733 H   0  0  0  0  0
    3.1712    1.4506   -0.8688 H   0  0  0  0  0
    5.2637    1.0619    0.7383 H   0  0  0  0  0
    5.9987   -0.9872   -0.5908 H   0  0  0  0  0
    7.1944    0.3099   -0.6681 H   0  0  0  0  0
    6.8261   -0.6710   -2.9332 H   0  0  0  0  0
    5.0722   -0.2951   -2.8356 H   0  0  0  0  0
    7.3942    1.7337   -2.8415 H   0  0  0  0  0
    6.2453    1.4344   -4.1772 H   0  0  0  0  0
    5.5627    3.4727   -2.8773 H   0  0  0  0  0
    4.3426    2.1802   -2.7983 H   0  0  0  0  0
    4.6109    3.1279   -0.5366 H   0  0  0  0  0
    7.5332    2.4949   -0.7554 H   0  0  0  0  0
    6.3120    7.1607   -2.1578 H   0  0  0  0  0
    7.0779    7.9724   -4.3556 H   0  0  0  0  0
    9.5168    4.4343   -4.7809 H   0  0  0  0  0
    8.7460    3.6454   -2.6041 H   0  0  0  0  0
   -0.1901   -1.2391   -3.9527 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
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
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 17 18  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
 20 58  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
 30 31  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 35 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL537426

>  <PubChem CID>
45263431

>  <Formula>
C25H28ClF3N2O3S

>  <Molecular Weight>
529.015000

>  <IUPAC Name>
N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)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>
CC(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-;/m1./s1

>  <InChI Key>
FTQTUGKVMYXBLG-NSCKWKRSSA-N

