
 CHEMBL539510

 70 72  0  0  0  0  0  0  0  0999 V2000
    1.2079   -0.3101    1.2056 C   0  0  0  0  0
    2.7217   -0.1278    1.0440 C   0  0  0  0  0
    3.1748   -0.9280   -0.1828 C   0  0  0  0  0
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    3.0242    1.3151    0.9341 N   0  0  0  0  0
    4.4583    1.6037    0.7723 C   0  0  0  0  0
    4.7511    3.1239    0.7685 C   0  0  0  0  0
    4.5495    3.7473    2.1821 C   0  0  0  0  0
    4.8086    5.2331    2.2079 C   0  0  0  0  0
    3.9239    6.1207    1.5751 C   0  0  0  0  0
    4.1796    7.4963    1.5823 C   0  0  0  0  0
    5.3213    8.0047    2.2144 C   0  0  0  0  0
    6.1997    7.1142    2.8661 C   0  0  0  0  0
    5.9390    5.7414    2.8669 C   0  0  0  0  0
    5.5476    9.3451    2.1704 O   0  0  0  0  0
    6.6756    9.9754    2.6558 C   0  0  0  0  0
    6.1467    3.2914    0.3216 N   0  0  0  0  0
    6.3890    4.4614   -0.9982 S   0  0  0  0  0
    5.6577    5.7523   -0.6162 O   0  0  0  0  0
    7.8532    4.8987   -0.8365 O   0  0  0  0  0
    6.0582    3.9581   -2.6892 C   0  0  0  0  0
    7.0456    4.0990   -3.6714 C   0  0  0  0  0
    6.7781    3.7378   -4.9941 C   0  0  0  0  0
    5.5214    3.2372   -5.3542 C   0  0  0  0  0
    4.5298    3.0888   -4.3607 C   0  0  0  0  0
    4.8018    3.4483   -3.0371 C   0  0  0  0  0
    5.2995    2.9188   -6.6573 O   0  0  0  0  0
    4.0874    2.5202   -7.1825 C   0  0  0  0  0
   -2.0152   -0.9567   -0.9037 Cl  0  0  0  0  0
    0.8482    0.2311    2.1066 H   0  0  0  0  0
    0.9678   -1.3880    1.3333 H   0  0  0  0  0
    0.6654    0.0784    0.3182 H   0  0  0  0  0
    3.1713   -0.4940    1.9828 H   0  0  0  0  0
    2.3739    0.5512   -1.5489 H   0  0  0  0  0
    3.0406   -0.6343   -3.5869 H   0  0  0  0  0
    4.1963   -2.7973   -3.4637 H   0  0  0  0  0
    5.1173   -4.6334   -2.1650 H   0  0  0  0  0
    5.5997   -5.6878    0.0042 H   0  0  0  0  0
    4.9741   -4.5594    2.1074 H   0  0  0  0  0
    3.8800   -2.4056    2.0852 H   0  0  0  0  0
    2.6756    1.7675    1.8079 H   0  0  0  0  0
    4.7806    1.2056   -0.2141 H   0  0  0  0  0
    5.0622    1.1014    1.5609 H   0  0  0  0  0
    4.0570    3.5950    0.0398 H   0  0  0  0  0
    5.2470    3.2286    2.8764 H   0  0  0  0  0
    3.5257    3.5897    2.5751 H   0  0  0  0  0
    3.0425    5.7452    1.0699 H   0  0  0  0  0
    3.4952    8.1698    1.0818 H   0  0  0  0  0
    7.0877    7.4729    3.3677 H   0  0  0  0  0
    6.6296    5.0727    3.3652 H   0  0  0  0  0
    6.5893   11.0659    2.4722 H   0  0  0  0  0
    7.5790    9.6011    2.1271 H   0  0  0  0  0
    6.7755    9.8086    3.7493 H   0  0  0  0  0
    6.8441    3.3901    1.0952 H   0  0  0  0  0
    8.0191    4.4967   -3.4160 H   0  0  0  0  0
    7.5477    3.8580   -5.7464 H   0  0  0  0  0
    3.5489    2.7035   -4.6032 H   0  0  0  0  0
    4.0302    3.3375   -2.2881 H   0  0  0  0  0
    4.2089    2.3341   -8.2692 H   0  0  0  0  0
    3.3316    3.3235   -7.0459 H   0  0  0  0  0
    3.7425    1.5816   -6.6999 H   0  0  0  0  0
   -1.5000   -0.0313   -1.7815 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 17 22  1  0  0  0
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 24 61  1  0  0  0
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 26 29  1  0  0  0
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 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 64  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 65  1  0  0  0
 34 66  1  0  0  0
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 37 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL539510

>  <PubChem CID>
45264332

>  <Formula>
C29H33ClN2O4S

>  <Molecular Weight>
541.103000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C29H32N2O4S.ClH/c1-21(28-10-6-8-23-7-4-5-9-29(23)28)30-20-24(19-22-11-13-25(34-2)14-12-22)31-36(32,33)27-17-15-26(35-3)16-18-27;/h4-18,21,24,30-31H,19-20H2,1-3H3;1H

>  <InChI Key>
BVIXZZOURNAOQO-UHFFFAOYSA-N

