
 CHEMBL542386

 62 64  0  0  0  0  0  0  0  0999 V2000
    3.0923    2.7447   -2.2584 C   0  0  0  0  0
    2.9997    1.8643   -1.0015 C   0  0  0  0  0
    3.5324    0.4577   -1.2918 C   0  0  0  0  0
    4.8802    0.3358   -1.6917 C   0  0  0  0  0
    5.4439   -0.9066   -1.9603 C   0  0  0  0  0
    4.6875   -2.0631   -1.8306 C   0  0  0  0  0
    3.3491   -1.9939   -1.4265 C   0  0  0  0  0
    2.6082   -3.1803   -1.2884 C   0  0  0  0  0
    1.2793   -3.1354   -0.8791 C   0  0  0  0  0
    0.6728   -1.9141   -0.6077 C   0  0  0  0  0
    1.3869   -0.7215   -0.7396 C   0  0  0  0  0
    2.7462   -0.7340   -1.1520 C   0  0  0  0  0
    3.7446    2.4927    0.1068 N   0  0  0  0  0
    3.6689    1.7000    1.3512 C   0  0  0  0  0
    4.1856    2.5056    2.5682 C   0  0  0  0  0
    4.0219    1.6813    3.8724 C   0  0  0  0  0
    4.8322    0.3988    3.9362 C   0  0  0  0  0
    4.1772   -0.8448    4.0257 C   0  0  0  0  0
    4.9194   -2.0282    4.1110 C   0  0  0  0  0
    6.3158   -1.9840    4.1088 C   0  0  0  0  0
    6.9744   -0.7564    4.0227 C   0  0  0  0  0
    6.2401    0.4303    3.9401 C   0  0  0  0  0
    5.5850    2.9309    2.3789 N   0  0  0  0  0
    5.9321    4.4248    3.2819 S   0  0  0  0  0
    7.4016    4.7424    2.9681 O   0  0  0  0  0
    5.2326    5.5328    2.4777 O   0  0  0  0  0
    5.5585    4.5753    5.0418 C   0  0  0  0  0
    4.3070    5.0850    5.4226 C   0  0  0  0  0
    3.9834    5.2315    6.7734 C   0  0  0  0  0
    4.9065    4.8732    7.7566 C   0  0  0  0  0
    6.1538    4.3603    7.3921 C   0  0  0  0  0
    6.4874    4.2059    6.0393 C   0  0  0  0  0
    8.0687    3.5492    5.6371 Cl  0  0  0  0  0
   -2.4872   -3.4093    3.3239 Cl  0  0  0  0  0
    4.1421    2.8788   -2.5924 H   0  0  0  0  0
    2.6714    3.7522   -2.0531 H   0  0  0  0  0
    2.5089    2.2894   -3.0881 H   0  0  0  0  0
    1.9340    1.8759   -0.7319 H   0  0  0  0  0
    5.5025    1.2153   -1.7910 H   0  0  0  0  0
    6.4797   -0.9728   -2.2683 H   0  0  0  0  0
    5.1498   -3.0222   -2.0413 H   0  0  0  0  0
    3.0659   -4.1410   -1.4934 H   0  0  0  0  0
    0.7153   -4.0550   -0.7718 H   0  0  0  0  0
   -0.3624   -1.8879   -0.2889 H   0  0  0  0  0
    0.8536    0.1805   -0.5092 H   0  0  0  0  0
    3.3150    3.4319    0.2841 H   0  0  0  0  0
    4.2731    0.7734    1.2388 H   0  0  0  0  0
    2.6114    1.4114    1.5475 H   0  0  0  0  0
    3.5295    3.4014    2.6479 H   0  0  0  0  0
    2.9397    1.4453    3.9808 H   0  0  0  0  0
    4.2935    2.2941    4.7515 H   0  0  0  0  0
    3.0977   -0.8969    4.0342 H   0  0  0  0  0
    4.4098   -2.9811    4.1831 H   0  0  0  0  0
    6.8863   -2.9012    4.1772 H   0  0  0  0  0
    8.0564   -0.7230    4.0263 H   0  0  0  0  0
    6.7728    1.3681    3.8925 H   0  0  0  0  0
    5.7641    3.1737    1.3783 H   0  0  0  0  0
    3.5837    5.3684    4.6692 H   0  0  0  0  0
    3.0167    5.6264    7.0581 H   0  0  0  0  0
    4.6551    4.9915    8.8033 H   0  0  0  0  0
    6.8626    4.0840    8.1613 H   0  0  0  0  0
   -1.4619   -2.6242    2.8502 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
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 16 51  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 21 22  2  0  0  0
 21 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL542386

>  <PubChem CID>
45260483

>  <Formula>
C27H28Cl2N2O2S

>  <Molecular Weight>
515.493000

>  <IUPAC Name>
2-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NCC(CC3=CC=CC=C3)NS(=O)(=O)C4=CC=CC=C4Cl.Cl

>  <Isomeric SMILES>
CC(C1=CC=CC2=CC=CC=C21)NCC(CC3=CC=CC=C3)NS(=O)(=O)C4=CC=CC=C4Cl.Cl

>  <InChI Std. ID>
InChI=1S/C27H27ClN2O2S.ClH/c1-20(24-15-9-13-22-12-5-6-14-25(22)24)29-19-23(18-21-10-3-2-4-11-21)30-33(31,32)27-17-8-7-16-26(27)28;/h2-17,20,23,29-30H,18-19H2,1H3;1H

>  <InChI Key>
RWTGMXKZEZPEJL-UHFFFAOYSA-N

