
 CHEMBL559185

 63 65  0  0  0  0  0  0  0  0999 V2000
    2.1067   -1.3149   -0.0493 C   0  0  0  0  0
    3.5046   -0.7656    0.2941 C   0  0  0  0  0
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    5.3708    0.6578   -0.5222 C   0  0  0  0  0
    6.5819   -0.1672   -1.0339 C   0  0  0  0  0
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    6.6208    1.1465   -3.1928 C   0  0  0  0  0
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    6.5497    2.8553   -0.5974 N   0  0  0  0  0
    6.6206    4.5429   -1.1492 S   0  0  0  0  0
    5.1701    5.0491   -1.2049 O   0  0  0  0  0
    7.1785    5.3166    0.0541 O   0  0  0  0  0
    7.5688    4.8555   -2.6404 C   0  0  0  0  0
    6.9581    5.4130   -3.7673 C   0  0  0  0  0
    7.7031    5.6400   -4.9282 C   0  0  0  0  0
    9.0641    5.3082   -4.9816 C   0  0  0  0  0
    9.6775    4.7533   -3.8361 C   0  0  0  0  0
    8.9281    4.5301   -2.6765 C   0  0  0  0  0
    9.7357    5.5490   -6.1418 O   0  0  0  0  0
   10.9855    5.0829   -6.5100 C   0  0  0  0  0
   -1.5825    3.6027   -3.3447 Cl  0  0  0  0  0
    1.4405   -0.4865   -0.3712 H   0  0  0  0  0
    1.6568   -1.7810    0.8535 H   0  0  0  0  0
    2.1116   -2.0734   -0.8525 H   0  0  0  0  0
    3.3114   -0.0141    1.0950 H   0  0  0  0  0
    4.4352   -0.9618    2.8121 H   0  0  0  0  0
    5.8611   -2.6658    3.8325 H   0  0  0  0  0
    6.6849   -4.5707    2.5204 H   0  0  0  0  0
    6.8334   -5.7858    0.4158 H   0  0  0  0  0
    6.2727   -6.0039   -1.9709 H   0  0  0  0  0
    4.8562   -4.3112   -3.0807 H   0  0  0  0  0
    3.9916   -2.4060   -1.8402 H   0  0  0  0  0
    3.3850    0.6403   -1.1737 H   0  0  0  0  0
    5.4520    0.7844    0.5818 H   0  0  0  0  0
    6.5831   -1.1827   -0.6061 H   0  0  0  0  0
    7.5367    0.2858   -0.7024 H   0  0  0  0  0
    7.4518   -0.8435   -2.9159 H   0  0  0  0  0
    5.6562   -0.7800   -2.9096 H   0  0  0  0  0
    7.5783    1.6436   -2.9315 H   0  0  0  0  0
    6.5790    1.0620   -4.3001 H   0  0  0  0  0
    5.4612    2.9925   -3.1654 H   0  0  0  0  0
    4.4987    1.5041   -3.0478 H   0  0  0  0  0
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    7.4734    2.4274   -0.8163 H   0  0  0  0  0
    5.9068    5.6681   -3.7484 H   0  0  0  0  0
    7.2188    6.0701   -5.7957 H   0  0  0  0  0
   10.7250    4.4970   -3.8177 H   0  0  0  0  0
    9.4068    4.1020   -1.8049 H   0  0  0  0  0
   10.8973    4.5757   -7.4928 H   0  0  0  0  0
   11.4173    4.3459   -5.8089 H   0  0  0  0  0
   11.6805    5.9407   -6.6185 H   0  0  0  0  0
   -0.2953    3.3368   -2.9387 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
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 26 27  2  0  0  0
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 31 61  1  0  0  0
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 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL559185

>  <PubChem CID>
45263432

>  <Formula>
C25H31ClN2O3S

>  <Molecular Weight>
475.044000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C25H30N2O3S.ClH/c1-18(22-11-7-9-19-8-3-4-10-23(19)22)26-24-12-5-6-13-25(24)27-31(28,29)21-16-14-20(30-2)15-17-21;/h3-4,7-11,14-18,24-27H,5-6,12-13H2,1-2H3;1H/t18?,24-,25-;/m1./s1

>  <InChI Key>
HPBHKWTXIIAJGF-TVWFESHXSA-N

