
 CHEMBL1203923

 58 60  0  0  0  0  0  0  0  0999 V2000
   -3.7501    2.2084   -0.9153 C   0  0  0  0  0
   -4.5144    1.7026   -2.1447 C   0  0  0  0  0
   -3.5444    1.0009   -3.1040 C   0  0  0  0  0
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   -2.0681    0.3185   -1.1549 C   0  0  0  0  0
   -3.0369    1.0518   -0.1984 C   0  0  0  0  0
   -1.3899   -0.7655   -0.4147 N   0  0  0  0  0
   -0.3195   -1.4234   -1.1759 C   0  0  0  0  0
    0.3977   -2.4382   -0.3076 C   0  0  0  0  0
    0.3175   -3.7978   -0.6589 C   0  0  0  0  0
    0.9540   -4.7736    0.1072 C   0  0  0  0  0
    1.6854   -4.4151    1.2360 C   0  0  0  0  0
    1.7921   -3.0700    1.6113 C   0  0  0  0  0
    2.5377   -2.7176    2.7480 C   0  0  0  0  0
    2.6527   -1.3807    3.1253 C   0  0  0  0  0
    2.0271   -0.3837    2.3777 C   0  0  0  0  0
    1.2778   -0.7151    1.2442 C   0  0  0  0  0
    1.1456   -2.0628    0.8435 C   0  0  0  0  0
   -3.7284   -1.3038   -2.0965 N   0  0  0  0  0
   -4.4372   -2.1116   -3.5157 S   0  0  0  0  0
   -3.4217   -1.9872   -4.6633 O   0  0  0  0  0
   -4.3279   -3.6081   -3.1882 O   0  0  0  0  0
   -6.1132   -1.6815   -4.0022 C   0  0  0  0  0
   -6.3391   -0.7361   -5.0094 C   0  0  0  0  0
   -7.6430   -0.4039   -5.3848 C   0  0  0  0  0
   -8.7439   -1.0203   -4.7617 C   0  0  0  0  0
   -8.5087   -1.9747   -3.7519 C   0  0  0  0  0
   -7.2013   -2.2994   -3.3758 C   0  0  0  0  0
  -10.0760   -0.6839   -5.1520 N   0  0  0  0  0
  -11.0110   -1.2141   -4.6319 O   0  0  0  0  0
  -10.2869    0.2115   -6.0938 O   0  0  0  0  0
    2.4290    5.8893    5.7547 Cl  0  0  0  0  0
   -2.9967    2.9597   -1.2384 H   0  0  0  0  0
   -4.4562    2.7063   -0.2160 H   0  0  0  0  0
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   -2.7824    1.7419   -3.4332 H   0  0  0  0  0
   -2.0641   -0.5590   -3.1500 H   0  0  0  0  0
   -1.3057    1.0653   -1.4756 H   0  0  0  0  0
   -2.4694    1.4583    0.6663 H   0  0  0  0  0
   -3.7955    0.3462    0.2014 H   0  0  0  0  0
   -2.0842   -1.4793   -0.0918 H   0  0  0  0  0
    0.4149   -0.6793   -1.5528 H   0  0  0  0  0
   -0.7576   -1.9412   -2.0549 H   0  0  0  0  0
   -0.2463   -4.1070   -1.5305 H   0  0  0  0  0
    0.8779   -5.8147   -0.1771 H   0  0  0  0  0
    2.1736   -5.1896    1.8165 H   0  0  0  0  0
    3.0327   -3.4800    3.3380 H   0  0  0  0  0
    3.2319   -1.1158    4.0014 H   0  0  0  0  0
    2.1227    0.6522    2.6763 H   0  0  0  0  0
    0.8112    0.0862    0.6889 H   0  0  0  0  0
   -4.4962   -1.0285   -1.4468 H   0  0  0  0  0
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   -7.7925    0.3321   -6.1643 H   0  0  0  0  0
   -9.3353   -2.4674   -3.2563 H   0  0  0  0  0
   -7.0358   -3.0340   -2.5984 H   0  0  0  0  0
    2.8385    4.8588    6.5687 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 40  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 18  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
 14 49  1  0  0  0
 15 16  2  0  0  0
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 19 20  1  0  0  0
 19 53  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 32 58  1  0  0  0
M  CHG  2  29   1  31  -1
M  END

>  <Chemical Name>
CHEMBL1203923

>  <PubChem CID>
11849437

>  <Formula>
C23H26ClN3O4S

>  <Molecular Weight>
475.988000

>  <IUPAC Name>
N-[(1R,2R)-2-(naphthalen-1-ylmethylamino)cyclohexyl]-4-nitrobenzenesulfonamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(C(C1)NCC2=CC=CC3=CC=CC=C32)NS(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-].Cl

>  <Isomeric SMILES>
C1CC[C@H]([C@@H](C1)NCC2=CC=CC3=CC=CC=C32)NS(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-].Cl

>  <InChI Std. ID>
InChI=1S/C23H25N3O4S.ClH/c27-26(28)19-12-14-20(15-13-19)31(29,30)25-23-11-4-3-10-22(23)24-16-18-8-5-7-17-6-1-2-9-21(17)18;/h1-2,5-9,12-15,22-25H,3-4,10-11,16H2;1H/t22-,23-;/m1./s1

>  <InChI Key>
KQUIKFMFQNIDAB-OHIDFYLOSA-N

