
 CHEMBL539608

 59 61  0  0  0  0  0  0  0  0999 V2000
    3.1622    2.9218    0.6250 C   0  0  0  0  0
    2.9449    1.6121   -0.1526 C   0  0  0  0  0
    1.4893    1.5087   -0.6200 C   0  0  0  0  0
    0.6810    0.5264   -0.0118 C   0  0  0  0  0
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   -1.2267    1.1891   -1.3325 C   0  0  0  0  0
   -0.4596    2.1715   -1.9697 C   0  0  0  0  0
   -1.0515    2.9828   -2.9509 C   0  0  0  0  0
   -0.3003    3.9583   -3.6032 C   0  0  0  0  0
    1.0458    4.1312   -3.2887 C   0  0  0  0  0
    1.6530    3.3350   -2.3137 C   0  0  0  0  0
    0.9123    2.3446   -1.6281 C   0  0  0  0  0
    3.8697    1.4230   -1.2965 N   0  0  0  0  0
    5.2850    1.1541   -0.9243 C   0  0  0  0  0
    5.9291    0.1484   -1.9187 C   0  0  0  0  0
    5.9775    0.7334   -3.3401 C   0  0  0  0  0
    6.7662    2.0477   -3.3532 C   0  0  0  0  0
    6.1648    3.0498   -2.3550 C   0  0  0  0  0
    6.1408    2.4607   -0.9243 C   0  0  0  0  0
    7.5252    2.2006   -0.4777 N   0  0  0  0  0
    7.6539    1.6213    1.2061 S   0  0  0  0  0
    8.8508    2.3967    1.7794 O   0  0  0  0  0
    6.4975    2.2492    1.9989 O   0  0  0  0  0
    7.8669   -0.1415    1.4993 C   0  0  0  0  0
    6.7647   -0.9506    1.8131 C   0  0  0  0  0
    6.9379   -2.3205    2.0327 C   0  0  0  0  0
    8.2134   -2.8882    1.9494 C   0  0  0  0  0
    9.3166   -2.0834    1.6451 C   0  0  0  0  0
    9.1440   -0.7137    1.4183 C   0  0  0  0  0
    8.4293   -4.6064    2.2300 Cl  0  0  0  0  0
   -0.6156   -3.4957   -1.6817 Cl  0  0  0  0  0
    4.1384    2.9166    1.1392 H   0  0  0  0  0
    2.4007    3.0033    1.4297 H   0  0  0  0  0
    3.0885    3.8271   -0.0058 H   0  0  0  0  0
    3.1216    0.7979    0.5870 H   0  0  0  0  0
    1.0898   -0.1255    0.7511 H   0  0  0  0  0
   -1.2556   -0.3879    0.1205 H   0  0  0  0  0
   -2.2703    1.0521   -1.5898 H   0  0  0  0  0
   -2.0958    2.8575   -3.2123 H   0  0  0  0  0
   -0.7628    4.5793   -4.3599 H   0  0  0  0  0
    1.6248    4.8861   -3.8051 H   0  0  0  0  0
    2.6975    3.5017   -2.1158 H   0  0  0  0  0
    3.5031    0.5813   -1.8020 H   0  0  0  0  0
    5.3101    0.6810    0.0717 H   0  0  0  0  0
    5.3557   -0.8037   -1.9255 H   0  0  0  0  0
    6.9627   -0.0973   -1.5891 H   0  0  0  0  0
    6.4550    0.0057   -4.0305 H   0  0  0  0  0
    4.9442    0.9216   -3.7039 H   0  0  0  0  0
    7.8247    1.8436   -3.0812 H   0  0  0  0  0
    6.7532    2.4811   -4.3762 H   0  0  0  0  0
    6.7599    3.9884   -2.3710 H   0  0  0  0  0
    5.1306    3.3071   -2.6710 H   0  0  0  0  0
    5.7061    3.2335   -0.2669 H   0  0  0  0  0
    8.0868    3.0803   -0.5537 H   0  0  0  0  0
    5.7743   -0.5255    1.8900 H   0  0  0  0  0
    6.0817   -2.9394    2.2694 H   0  0  0  0  0
   10.3059   -2.5187    1.5839 H   0  0  0  0  0
   10.0030   -0.0989    1.1823 H   0  0  0  0  0
   -1.4299   -2.7493   -2.5013 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
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 16 17  1  0  0  0
 16 47  1  0  0  0
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 17 18  1  0  0  0
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 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  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 55  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL539608

>  <PubChem CID>
45265860

>  <Formula>
C24H28Cl2N2O2S

>  <Molecular Weight>
479.460000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C24H27ClN2O2S.ClH/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)26-23-11-4-5-12-24(23)27-30(28,29)20-15-13-19(25)14-16-20;/h2-3,6-10,13-17,23-24,26-27H,4-5,11-12H2,1H3;1H/t17?,23-,24-;/m1./s1

>  <InChI Key>
HAXNVNVAHYTXCU-NSCKWKRSSA-N

