
 CHEMBL537427

 63 65  0  0  0  0  0  0  0  0999 V2000
    3.7448   -1.5838    1.0744 C   0  0  0  0  0
    3.5243   -1.3151   -0.4272 C   0  0  0  0  0
    2.1537   -1.8080   -0.9044 C   0  0  0  0  0
    2.1325   -2.8819   -1.8189 C   0  0  0  0  0
    0.9336   -3.3854   -2.3141 C   0  0  0  0  0
   -0.2780   -2.8384   -1.9119 C   0  0  0  0  0
   -0.3058   -1.7685   -1.0095 C   0  0  0  0  0
   -1.5396   -1.2245   -0.6201 C   0  0  0  0  0
   -1.5867   -0.1538    0.2692 C   0  0  0  0  0
   -0.4066    0.3907    0.7706 C   0  0  0  0  0
    0.8326   -0.1328    0.3916 C   0  0  0  0  0
    0.9093   -1.2309   -0.4958 C   0  0  0  0  0
    3.7061    0.1007   -0.8146 N   0  0  0  0  0
    5.0527    0.6947   -0.5913 C   0  0  0  0  0
    6.2089   -0.0952   -1.2705 C   0  0  0  0  0
    6.0871   -0.0620   -2.8015 C   0  0  0  0  0
    6.1025    1.3886   -3.3045 C   0  0  0  0  0
    4.9788    2.2090   -2.6524 C   0  0  0  0  0
    5.0956    2.1749   -1.0998 C   0  0  0  0  0
    6.3562    2.8041   -0.6510 N   0  0  0  0  0
    6.5285    4.5086   -1.1421 S   0  0  0  0  0
    5.1595    5.1690   -0.9099 O   0  0  0  0  0
    7.3742    5.1493   -0.0309 O   0  0  0  0  0
    7.2371    4.8354   -2.7631 C   0  0  0  0  0
    6.4926    5.5077   -3.7379 C   0  0  0  0  0
    7.0400    5.7425   -5.0025 C   0  0  0  0  0
    8.3339    5.3045   -5.3153 C   0  0  0  0  0
    9.0888    4.6415   -4.3221 C   0  0  0  0  0
    8.5363    4.4088   -3.0566 C   0  0  0  0  0
    8.8094    5.5639   -6.5659 O   0  0  0  0  0
    9.8318    4.9378   -7.2624 C   0  0  0  0  0
    9.3789    4.6562   -8.5384 F   0  0  0  0  0
   10.9117    5.7949   -7.3585 F   0  0  0  0  0
   10.2329    3.7445   -6.6921 F   0  0  0  0  0
    0.5156    3.1347   -1.2677 Cl  0  0  0  0  0
    4.7825   -1.3285    1.3711 H   0  0  0  0  0
    3.6078   -2.6677    1.2762 H   0  0  0  0  0
    3.0557   -1.0304    1.7359 H   0  0  0  0  0
    4.2839   -1.9288   -0.9498 H   0  0  0  0  0
    3.0565   -3.3346   -2.1564 H   0  0  0  0  0
    0.9456   -4.2092   -3.0168 H   0  0  0  0  0
   -1.1996   -3.2468   -2.3107 H   0  0  0  0  0
   -2.4670   -1.6307   -1.0076 H   0  0  0  0  0
   -2.5418    0.2600    0.5659 H   0  0  0  0  0
   -0.4507    1.2288    1.4546 H   0  0  0  0  0
    1.7136    0.3362    0.7937 H   0  0  0  0  0
    3.4385    0.1706   -1.8186 H   0  0  0  0  0
    5.2316    0.7124    0.5051 H   0  0  0  0  0
    6.2636   -1.1400   -0.9079 H   0  0  0  0  0
    7.1808    0.3646   -0.9862 H   0  0  0  0  0
    6.9382   -0.6146   -3.2544 H   0  0  0  0  0
    5.1511   -0.5661   -3.1215 H   0  0  0  0  0
    7.0842    1.8459   -3.0572 H   0  0  0  0  0
    5.9872    1.4044   -4.4095 H   0  0  0  0  0
    5.0046    3.2470   -3.0307 H   0  0  0  0  0
    3.9995    1.8183   -2.9878 H   0  0  0  0  0
    4.2419    2.7300   -0.6517 H   0  0  0  0  0
    6.4120    2.7680    0.3928 H   0  0  0  0  0
    5.4876    5.8448   -3.5207 H   0  0  0  0  0
    6.4516    6.2608   -5.7490 H   0  0  0  0  0
   10.0994    4.3128   -4.5029 H   0  0  0  0  0
    9.1208    3.8945   -2.3039 H   0  0  0  0  0
   -0.3149    3.5996   -2.2611 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
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 15 50  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
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 18 56  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 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>
CHEMBL537427

>  <PubChem CID>
11849439

>  <Formula>
C25H28ClF3N2O3S

>  <Molecular Weight>
529.015000

>  <IUPAC Name>
N-[(1S,2S)-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-GRFVZBLOSA-N

