
 CHEMBL557001

 59 60  0  0  0  0  0  0  0  0999 V2000
    4.5140   -3.2942    1.8398 C   0  0  0  0  0
    5.9918   -3.4918    2.0055 C   0  0  0  0  0
    6.8724   -3.2801    0.9307 C   0  0  0  0  0
    8.2482   -3.4766    1.0994 C   0  0  0  0  0
    8.7511   -3.8839    2.3406 C   0  0  0  0  0
    7.8746   -4.0914    3.4129 C   0  0  0  0  0
    6.5018   -3.8966    3.2469 C   0  0  0  0  0
   10.5067   -4.1781    2.5569 S   0  0  0  0  0
   10.6911   -5.2212    3.6699 O   0  0  0  0  0
   11.1559   -4.9415    1.3940 O   0  0  0  0  0
   11.6236   -2.8835    3.0545 N   0  0  0  0  0
   11.7754   -1.7639    2.1041 C   0  0  0  0  0
   12.6892   -0.6988    2.7638 C   0  0  0  0  0
   12.7888    0.6019    1.9985 C   0  0  0  0  0
   14.0167    1.0170    1.4562 C   0  0  0  0  0
   14.1140    2.2394    0.7831 C   0  0  0  0  0
   12.9895    3.0600    0.6542 C   0  0  0  0  0
   11.7649    2.6565    1.1904 C   0  0  0  0  0
   11.6600    1.4305    1.8589 C   0  0  0  0  0
   12.3875   -2.2408    0.7591 C   0  0  0  0  0
   13.6459   -2.9782    0.9851 N   0  0  0  0  0
   14.3143   -3.4786   -0.2327 C   0  0  0  0  0
   13.4374   -4.5025   -0.9884 C   0  0  0  0  0
   15.6789   -4.0380    0.1758 C   0  0  0  0  0
   16.0386   -5.3966    0.0071 C   0  0  0  0  0
   17.2970   -5.8529    0.4117 C   0  0  0  0  0
   18.2135   -4.9697    0.9826 C   0  0  0  0  0
   17.8745   -3.6271    1.1538 C   0  0  0  0  0
   16.6166   -3.1617    0.7569 C   0  0  0  0  0
    2.4270    2.1686   -1.3915 Cl  0  0  0  0  0
    4.2558   -2.9765    0.8076 H   0  0  0  0  0
    4.1608   -2.5149    2.5475 H   0  0  0  0  0
    3.9845   -4.2463    2.0566 H   0  0  0  0  0
    6.4939   -2.9696   -0.0351 H   0  0  0  0  0
    8.9193   -3.3197    0.2644 H   0  0  0  0  0
    8.2544   -4.4112    4.3745 H   0  0  0  0  0
    5.8343   -4.0656    4.0830 H   0  0  0  0  0
   11.2551   -2.5193    3.9644 H   0  0  0  0  0
   10.7778   -1.3084    1.9158 H   0  0  0  0  0
   13.6975   -1.1454    2.9096 H   0  0  0  0  0
   12.3014   -0.4421    3.7736 H   0  0  0  0  0
   14.8983    0.3956    1.5560 H   0  0  0  0  0
   15.0620    2.5547    0.3678 H   0  0  0  0  0
   13.0694    4.0103    0.1413 H   0  0  0  0  0
   10.8971    3.2973    1.0967 H   0  0  0  0  0
   10.7081    1.1367    2.2817 H   0  0  0  0  0
   12.5674   -1.3709    0.0906 H   0  0  0  0  0
   11.6401   -2.8766    0.2537 H   0  0  0  0  0
   13.4858   -3.7854    1.6313 H   0  0  0  0  0
   14.5016   -2.6328   -0.9309 H   0  0  0  0  0
   13.9762   -4.8739   -1.8858 H   0  0  0  0  0
   12.5012   -4.0439   -1.3612 H   0  0  0  0  0
   13.1762   -5.3609   -0.3341 H   0  0  0  0  0
   15.3579   -6.1147   -0.4259 H   0  0  0  0  0
   17.5601   -6.8951    0.2830 H   0  0  0  0  0
   19.1868   -5.3278    1.2935 H   0  0  0  0  0
   18.5886   -2.9441    1.5969 H   0  0  0  0  0
   16.3699   -2.1174    0.8986 H   0  0  0  0  0
    1.0745    2.0956   -1.6325 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
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 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
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 21 22  1  0  0  0
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 22 24  1  0  0  0
 22 23  1  0  0  0
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 23 52  1  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
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 28 29  2  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL557001

>  <PubChem CID>
45264500

>  <Formula>
C24H29ClN2O2S

>  <Molecular Weight>
445.018000

>  <IUPAC Name>
4-methyl-N-[1-phenyl-3-(1-phenylethylamino)propan-2-yl]benzenesulfonamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)CNC(C)C3=CC=CC=C3.Cl

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)CNC(C)C3=CC=CC=C3.Cl

>  <InChI Std. ID>
InChI=1S/C24H28N2O2S.ClH/c1-19-13-15-24(16-14-19)29(27,28)26-23(17-21-9-5-3-6-10-21)18-25-20(2)22-11-7-4-8-12-22;/h3-16,20,23,25-26H,17-18H2,1-2H3;1H

>  <InChI Key>
RYWBZYUYBAENIN-UHFFFAOYSA-N

