
 CHEMBL536976

 59 61  0  0  0  0  0  0  0  0999 V2000
    3.9183    3.8348   -3.1992 C   0  0  0  0  0
    4.6611    2.9231   -2.2040 C   0  0  0  0  0
    3.7094    2.2919   -1.1825 C   0  0  0  0  0
    3.8730    2.6711    0.1642 C   0  0  0  0  0
    3.0513    2.1608    1.1636 C   0  0  0  0  0
    2.0349    1.2671    0.8503 C   0  0  0  0  0
    1.8351    0.8605   -0.4732 C   0  0  0  0  0
    0.7991   -0.0382   -0.7712 C   0  0  0  0  0
    0.5848   -0.4566   -2.0817 C   0  0  0  0  0
    1.4111    0.0024   -3.1056 C   0  0  0  0  0
    2.4536    0.8931   -2.8292 C   0  0  0  0  0
    2.6772    1.3551   -1.5120 C   0  0  0  0  0
    5.4860    1.9188   -2.9056 N   0  0  0  0  0
    6.2865    1.0273   -2.0219 C   0  0  0  0  0
    7.0936    0.0116   -2.8731 C   0  0  0  0  0
    8.2337    0.6896   -3.6587 C   0  0  0  0  0
    9.1625    1.4632   -2.7127 C   0  0  0  0  0
    8.3688    2.4849   -1.8839 C   0  0  0  0  0
    7.2686    1.7773   -1.0542 C   0  0  0  0  0
    7.8543    0.8061   -0.1097 N   0  0  0  0  0
    8.8094    1.5736    1.1799 S   0  0  0  0  0
    9.0910    0.4226    2.1580 O   0  0  0  0  0
   10.2164    1.7905    0.6024 O   0  0  0  0  0
    8.1714    3.0007    2.0665 C   0  0  0  0  0
    8.3866    4.2936    1.5730 C   0  0  0  0  0
    7.9039    5.4062    2.2727 C   0  0  0  0  0
    7.2024    5.2242    3.4774 C   0  0  0  0  0
    6.9886    3.9311    3.9679 C   0  0  0  0  0
    7.4699    2.8233    3.2652 C   0  0  0  0  0
    6.5887    6.5984    4.3871 Cl  0  0  0  0  0
    8.1938    7.0160    1.6270 Cl  0  0  0  0  0
   -2.2977    1.7738   -0.7786 Cl  0  0  0  0  0
    4.6504    4.3362   -3.8680 H   0  0  0  0  0
    3.3682    4.6235   -2.6437 H   0  0  0  0  0
    3.1922    3.3098   -3.8433 H   0  0  0  0  0
    5.3452    3.6292   -1.6884 H   0  0  0  0  0
    4.6478    3.3728    0.4464 H   0  0  0  0  0
    3.2014    2.4671    2.1908 H   0  0  0  0  0
    1.4022    0.8887    1.6444 H   0  0  0  0  0
    0.1524   -0.4117    0.0146 H   0  0  0  0  0
   -0.2215   -1.1440   -2.3039 H   0  0  0  0  0
    1.2436   -0.3344   -4.1206 H   0  0  0  0  0
    3.0729    1.2032   -3.6531 H   0  0  0  0  0
    6.0952    2.4173   -3.5904 H   0  0  0  0  0
    5.5662    0.4385   -1.4133 H   0  0  0  0  0
    6.4180   -0.5277   -3.5710 H   0  0  0  0  0
    7.5470   -0.7466   -2.1971 H   0  0  0  0  0
    8.8217   -0.0787   -4.2050 H   0  0  0  0  0
    7.8225    1.3855   -4.4174 H   0  0  0  0  0
    9.6706    0.7497   -2.0279 H   0  0  0  0  0
    9.9464    1.9851   -3.3023 H   0  0  0  0  0
    9.0633    3.0418   -1.2280 H   0  0  0  0  0
    7.9126    3.2405   -2.5569 H   0  0  0  0  0
    6.7169    2.5259   -0.4548 H   0  0  0  0  0
    7.0826    0.2887    0.3717 H   0  0  0  0  0
    8.9317    4.4385    0.6507 H   0  0  0  0  0
    6.4513    3.7847    4.8964 H   0  0  0  0  0
    7.3014    1.8285    3.6569 H   0  0  0  0  0
   -1.1722    2.1389   -0.0770 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
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 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
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 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 56  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
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 28 57  1  0  0  0
 29 58  1  0  0  0
 32 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL536976

>  <PubChem CID>
11849516

>  <Formula>
C24H27Cl3N2O2S

>  <Molecular Weight>
513.902000

>  <IUPAC Name>
3,4-dichloro-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.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.Cl

>  <InChI Std. ID>
InChI=1S/C24H26Cl2N2O2S.ClH/c1-16(19-10-6-8-17-7-2-3-9-20(17)19)27-23-11-4-5-12-24(23)28-31(29,30)18-13-14-21(25)22(26)15-18;/h2-3,6-10,13-16,23-24,27-28H,4-5,11-12H2,1H3;1H/t16?,23-,24-;/m1./s1

>  <InChI Key>
DNEIVDLJQBOPNF-JWASJDCWSA-N

