
 CHEMBL539340

 62 64  0  0  0  0  0  0  0  0999 V2000
    3.8280    0.2773   -0.2137 C   0  0  0  0  0
    4.4064    1.6967   -0.2681 C   0  0  0  0  0
    3.8310    2.4961    0.9095 C   0  0  0  0  0
    4.3422    2.2253    2.1974 C   0  0  0  0  0
    3.8842    2.9196    3.3138 C   0  0  0  0  0
    2.8941    3.8859    3.1865 C   0  0  0  0  0
    2.3382    4.1685    1.9329 C   0  0  0  0  0
    1.3168    5.1257    1.8327 C   0  0  0  0  0
    0.7305    5.4051    0.6008 C   0  0  0  0  0
    1.1599    4.7368   -0.5422 C   0  0  0  0  0
    2.1813    3.7861   -0.4687 C   0  0  0  0  0
    2.7972    3.4800    0.7723 C   0  0  0  0  0
    5.8871    1.6154   -0.2442 N   0  0  0  0  0
    6.6153    2.9017   -0.1632 C   0  0  0  0  0
    6.4545    3.7600   -1.4392 C   0  0  0  0  0
    7.1610    5.1123   -1.2534 C   0  0  0  0  0
    8.6435    4.9250   -0.9033 C   0  0  0  0  0
    8.7890    4.0580    0.3564 C   0  0  0  0  0
    8.1338    2.6730    0.1425 C   0  0  0  0  0
    8.8090    1.9393   -0.9522 N   0  0  0  0  0
   10.5180    1.5631   -0.6032 S   0  0  0  0  0
   10.5587    1.0301    0.8381 O   0  0  0  0  0
   10.7889    0.2752   -1.3957 O   0  0  0  0  0
   11.8028    2.7748   -0.9573 C   0  0  0  0  0
   12.6861    3.1790    0.0517 C   0  0  0  0  0
   13.6969    4.1058   -0.2235 C   0  0  0  0  0
   13.8366    4.6407   -1.5170 C   0  0  0  0  0
   12.9461    4.2328   -2.5253 C   0  0  0  0  0
   11.9360    3.3046   -2.2462 C   0  0  0  0  0
   14.9225    5.6382   -1.8409 C   0  0  0  0  0
   15.7368    5.1262   -2.8354 F   0  0  0  0  0
   14.3502    6.8145   -2.2894 F   0  0  0  0  0
   15.7069    5.9242   -0.7365 F   0  0  0  0  0
   -1.9098   -0.9494   -1.9359 Cl  0  0  0  0  0
    2.7185    0.3184   -0.2768 H   0  0  0  0  0
    4.1983   -0.3231   -1.0714 H   0  0  0  0  0
    4.1145   -0.2357    0.7287 H   0  0  0  0  0
    4.1016    2.0977   -1.2471 H   0  0  0  0  0
    5.1150    1.4808    2.3290 H   0  0  0  0  0
    4.3016    2.7039    4.2892 H   0  0  0  0  0
    2.5502    4.4094    4.0711 H   0  0  0  0  0
    0.9645    5.6508    2.7138 H   0  0  0  0  0
   -0.0630    6.1379    0.5334 H   0  0  0  0  0
    0.6927    4.9533   -1.4952 H   0  0  0  0  0
    2.4540    3.3004   -1.3873 H   0  0  0  0  0
    6.1939    1.0819   -1.0895 H   0  0  0  0  0
    6.2070    3.4790    0.6939 H   0  0  0  0  0
    5.3826    3.9587   -1.6456 H   0  0  0  0  0
    6.8843    3.2237   -2.3134 H   0  0  0  0  0
    7.0680    5.7167   -2.1806 H   0  0  0  0  0
    6.6635    5.6675   -0.4275 H   0  0  0  0  0
    9.1706    4.4424   -1.7543 H   0  0  0  0  0
    9.1107    5.9173   -0.7275 H   0  0  0  0  0
    9.8595    3.9560    0.6227 H   0  0  0  0  0
    8.2974    4.5696    1.2134 H   0  0  0  0  0
    8.2142    2.0887    1.0860 H   0  0  0  0  0
    8.3455    1.0171   -1.1025 H   0  0  0  0  0
   12.5946    2.7732    1.0504 H   0  0  0  0  0
   14.3683    4.3996    0.5732 H   0  0  0  0  0
   13.0392    4.6330   -3.5277 H   0  0  0  0  0
   11.2603    2.9958   -3.0334 H   0  0  0  0  0
   -0.6282   -1.4471   -1.9804 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  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 58  1  0  0  0
 26 27  2  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 61  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL539340

>  <PubChem CID>
45265810

>  <Formula>
C25H28ClF3N2O2S

>  <Molecular Weight>
513.016000

>  <IUPAC Name>
N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

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

>  <InChI Std. ID>
InChI=1S/C25H27F3N2O2S.ClH/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)29-23-11-4-5-12-24(23)30-33(31,32)20-15-13-19(14-16-20)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>
SNMXBMOWTWTXOL-NSCKWKRSSA-N

