
 CHEMBL541298

 64 65  0  0  0  0  0  0  0  0999 V2000
    3.1443   -0.4259   -1.5697 C   0  0  0  0  0
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    5.8297   -0.2875   -7.4451 C   0  0  0  0  0
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    0.1416    2.3648    2.3569 C   0  0  0  0  0
   -0.4906    3.2348    1.4649 C   0  0  0  0  0
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    1.6477    4.2415    0.9275 C   0  0  0  0  0
    6.0455    3.2298    0.9749 N   0  0  0  0  0
    6.5622    4.8676    1.4578 S   0  0  0  0  0
    6.3871    4.9334    2.9829 O   0  0  0  0  0
    8.0942    4.8163    1.3624 O   0  0  0  0  0
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    4.8084    7.0028    1.0951 C   0  0  0  0  0
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    6.0906    7.9140   -1.2179 C   0  0  0  0  0
    6.5729    6.7863   -0.5465 C   0  0  0  0  0
    4.4368    9.6858   -1.3627 O   0  0  0  0  0
    4.8717   10.1864   -2.5729 C   0  0  0  0  0
    3.2977   -0.7835    4.1535 Cl  0  0  0  0  0
    2.5512   -0.2805   -0.6460 H   0  0  0  0  0
    3.0169   -1.4923   -1.8551 H   0  0  0  0  0
    2.7185    0.2102   -2.3740 H   0  0  0  0  0
    4.9868   -0.7531   -0.5035 H   0  0  0  0  0
    4.4208    0.8582   -3.9274 H   0  0  0  0  0
    7.1783   -1.8662   -5.8068 H   0  0  0  0  0
    7.6608   -2.8872   -3.6286 H   0  0  0  0  0
    6.5335   -2.0924   -1.5902 H   0  0  0  0  0
    5.4192    0.3879   -8.2230 H   0  0  0  0  0
    5.4207   -1.3070   -7.6152 H   0  0  0  0  0
    6.9363   -0.2982   -7.5363 H   0  0  0  0  0
    4.5581    1.9289   -1.7765 H   0  0  0  0  0
    4.5418    0.9750    1.0602 H   0  0  0  0  0
    3.1521    1.6421    0.1184 H   0  0  0  0  0
    4.3110    3.8456   -0.0786 H   0  0  0  0  0
    4.0078    4.4493    2.3885 H   0  0  0  0  0
    4.1097    2.7178    2.8042 H   0  0  0  0  0
    2.0012    1.7523    3.2325 H   0  0  0  0  0
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   -1.5629    3.1827    1.3274 H   0  0  0  0  0
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    6.6058    8.2489   -2.1075 H   0  0  0  0  0
    7.4474    6.2731   -0.9248 H   0  0  0  0  0
    4.2650   11.0767   -2.8357 H   0  0  0  0  0
    4.7383    9.4227   -3.3692 H   0  0  0  0  0
    5.9376   10.4932   -2.5100 H   0  0  0  0  0
    2.7864   -0.6029    2.8891 H   0  0  0  0  0
  1  2  1  0  0  0
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  2 11  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
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 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL541298

>  <PubChem CID>
45264535

>  <Formula>
C25H31ClN2O4S

>  <Molecular Weight>
491.043000

>  <IUPAC Name>
4-methoxy-N-[1-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC(=CC=C1)OC)NCC(CC2=CC=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC.Cl

>  <Isomeric SMILES>
CC(C1=CC(=CC=C1)OC)NCC(CC2=CC=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC.Cl

>  <InChI Std. ID>
InChI=1S/C25H30N2O4S.ClH/c1-19(21-10-7-11-24(17-21)31-3)26-18-22(16-20-8-5-4-6-9-20)27-32(28,29)25-14-12-23(30-2)13-15-25;/h4-15,17,19,22,26-27H,16,18H2,1-3H3;1H

>  <InChI Key>
PQUFTUJNWPVMSU-UHFFFAOYSA-N

