
 CHEMBL539087

 63 65  0  0  0  0  0  0  0  0999 V2000
    1.5184   -0.5747    0.2326 C   0  0  0  0  0
    3.0315   -0.5347    0.4505 C   0  0  0  0  0
    3.5402   -1.9691    0.6555 C   0  0  0  0  0
    3.7634   -2.7768   -0.4800 C   0  0  0  0  0
    4.2022   -4.0926   -0.3554 C   0  0  0  0  0
    4.4086   -4.6506    0.8995 C   0  0  0  0  0
    4.1707   -3.8997    2.0545 C   0  0  0  0  0
    4.3495   -4.4962    3.3133 C   0  0  0  0  0
    4.0930   -3.7763    4.4769 C   0  0  0  0  0
    3.6588   -2.4560    4.3992 C   0  0  0  0  0
    3.4789   -1.8400    3.1580 C   0  0  0  0  0
    3.7337   -2.5457    1.9552 C   0  0  0  0  0
    3.6574    0.1663   -0.6872 N   0  0  0  0  0
    5.0358    0.6660   -0.5046 C   0  0  0  0  0
    6.0895   -0.2325   -1.2014 C   0  0  0  0  0
    5.9452   -0.2104   -2.7351 C   0  0  0  0  0
    6.0177    1.2290   -3.2635 C   0  0  0  0  0
    4.9518    2.1132   -2.5940 C   0  0  0  0  0
    5.1271    2.1190   -1.0539 C   0  0  0  0  0
    6.4160    2.7321   -0.6757 N   0  0  0  0  0
    6.4518    4.4956   -0.9544 S   0  0  0  0  0
    5.0424    5.0257   -0.6421 O   0  0  0  0  0
    7.2524    5.0542    0.2320 O   0  0  0  0  0
    7.1148    5.1170   -2.5017 C   0  0  0  0  0
    6.6605    6.3341   -3.0198 C   0  0  0  0  0
    7.1774    6.8215   -4.2234 C   0  0  0  0  0
    8.1465    6.0972   -4.9305 C   0  0  0  0  0
    8.6150    4.8779   -4.3932 C   0  0  0  0  0
    8.0983    4.3964   -3.1852 C   0  0  0  0  0
    8.6109    6.6224   -6.0980 O   0  0  0  0  0
    9.2192    5.9748   -7.1630 C   0  0  0  0  0
    8.6304    6.4153   -8.3326 F   0  0  0  0  0
   10.5610    6.3032   -7.1934 F   0  0  0  0  0
    9.0758    4.6003   -7.1176 F   0  0  0  0  0
    0.4262    3.1453   -1.2066 Cl  0  0  0  0  0
    1.1280    0.4579    0.1127 H   0  0  0  0  0
    1.0191   -1.0357    1.1118 H   0  0  0  0  0
    1.2643   -1.1613   -0.6757 H   0  0  0  0  0
    3.1834    0.0957    1.3425 H   0  0  0  0  0
    3.6046   -2.3889   -1.4751 H   0  0  0  0  0
    4.3768   -4.6880   -1.2423 H   0  0  0  0  0
    4.7408   -5.6804    0.9709 H   0  0  0  0  0
    4.6775   -5.5263    3.3933 H   0  0  0  0  0
    4.2244   -4.2455    5.4436 H   0  0  0  0  0
    3.4537   -1.9049    5.3083 H   0  0  0  0  0
    3.1290   -0.8236    3.1717 H   0  0  0  0  0
    3.4055   -0.1924   -1.6335 H   0  0  0  0  0
    5.2630    0.6972    0.5847 H   0  0  0  0  0
    6.0270   -1.2736   -0.8257 H   0  0  0  0  0
    7.1037    0.1471   -0.9467 H   0  0  0  0  0
    6.7553   -0.8156   -3.1958 H   0  0  0  0  0
    4.9839   -0.6679   -3.0439 H   0  0  0  0  0
    7.0258    1.6404   -3.0542 H   0  0  0  0  0
    5.8700    1.2295   -4.3650 H   0  0  0  0  0
    5.0139    3.1450   -2.9979 H   0  0  0  0  0
    3.9438    1.7272   -2.8574 H   0  0  0  0  0
    4.3017    2.6972   -0.5840 H   0  0  0  0  0
    6.5812    2.5913    0.3474 H   0  0  0  0  0
    5.9084    6.9056   -2.4914 H   0  0  0  0  0
    6.8185    7.7655   -4.6141 H   0  0  0  0  0
    9.3842    4.3016   -4.8828 H   0  0  0  0  0
    8.4678    3.4644   -2.7800 H   0  0  0  0  0
   -0.3134    3.6156   -2.2671 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
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 14 19  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
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 17 18  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>
CHEMBL539087

>  <PubChem CID>
11849511

>  <Formula>
C25H28ClF3N2O3S

>  <Molecular Weight>
529.015000

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

>  <InChI Key>
FTQTUGKVMYXBLG-ZGBUJFISSA-N

