
 CHEMBL1630940

 56 57  0  0  0  0  0  0  0  0999 V2000
    1.8659   -0.3818    1.1768 C   0  0  0  0  0
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    3.5652   -3.2091   -1.4538 C   0  0  0  0  0
    1.7156   -6.3772   -1.9341 O   0  0  0  0  0
    2.6282   -7.0833   -2.7692 C   0  0  0  0  0
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   -1.5181   -3.6919   -0.7090 O   0  0  0  0  0
   -1.1981   -4.6962   -2.9585 N   0  0  0  0  0
    3.6130    1.0421    0.2946 N   0  0  0  0  0
    4.9749    1.1869   -0.2372 C   0  0  0  0  0
    5.3770    2.6720   -0.2913 C   0  0  0  0  0
    6.6193    2.8579   -0.9793 O   0  0  0  0  0
    6.5890    3.1238   -2.3224 C   0  0  0  0  0
    5.4812    2.8301   -3.1365 C   0  0  0  0  0
    5.4945    3.0992   -4.5079 C   0  0  0  0  0
    6.6179    3.6663   -5.0906 C   0  0  0  0  0
    7.7189    3.9723   -4.2953 C   0  0  0  0  0
    7.7221    3.7031   -2.9166 C   0  0  0  0  0
    8.8632    4.1529   -2.3135 O   0  0  0  0  0
    9.3474    3.5544   -1.1107 C   0  0  0  0  0
    9.9521    2.1716   -1.2949 C   0  0  0  0  0
   10.7986    1.8975   -0.2697 F   0  0  0  0  0
    9.0259    1.1902   -1.3148 F   0  0  0  0  0
   10.6781    2.0825   -2.4355 F   0  0  0  0  0
    2.0884   -0.0221    2.1882 H   0  0  0  0  0
    1.4717   -1.3972    1.2796 H   0  0  0  0  0
    1.0687    0.2499    0.7659 H   0  0  0  0  0
    3.8707   -1.0079    0.7419 H   0  0  0  0  0
    3.5883   -0.5996   -1.8406 H   0  0  0  0  0
    1.9100   -0.2694   -1.5305 H   0  0  0  0  0
    0.3720   -2.1264   -1.0723 H   0  0  0  0  0
    4.1704   -5.2273   -1.7987 H   0  0  0  0  0
    4.5937   -2.8533   -1.4602 H   0  0  0  0  0
    2.1422   -8.0116   -3.0851 H   0  0  0  0  0
    3.5341   -7.3534   -2.2181 H   0  0  0  0  0
    2.8719   -6.5116   -3.6719 H   0  0  0  0  0
   -1.9644   -4.0327   -3.0734 H   0  0  0  0  0
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    3.6034    1.3919    1.2548 H   0  0  0  0  0
    5.0593    0.7566   -1.2377 H   0  0  0  0  0
    5.6932    0.6420    0.3872 H   0  0  0  0  0
    5.5347    3.0274    0.7345 H   0  0  0  0  0
    4.5867    3.3103   -0.7068 H   0  0  0  0  0
    4.5752    2.3866   -2.7355 H   0  0  0  0  0
    4.6239    2.8658   -5.1158 H   0  0  0  0  0
    6.6376    3.8789   -6.1560 H   0  0  0  0  0
    8.5932    4.4306   -4.7530 H   0  0  0  0  0
    8.6244    3.5937   -0.2924 H   0  0  0  0  0
   10.1592    4.2160   -0.7839 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 16  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
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 11 42  1  0  0  0
 11 43  1  0  0  0
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 12 13  2  0  0  0
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 16 17  1  0  0  0
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 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1630940

>  <PubChem CID>
24897950

>  <Formula>
C20H25F3N2O5S

>  <Molecular Weight>
462.484000

>  <IUPAC Name>
2-methoxy-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]benzenesulfonamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(CC1=CC(=C(C=C1)OC)S(=O)(=O)N)NCCOC2=CC=CC=C2OCC(F)(F)F

>  <Isomeric SMILES>
C[C@H](CC1=CC(=C(C=C1)OC)S(=O)(=O)N)NCCOC2=CC=CC=C2OCC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H25F3N2O5S/c1-14(11-15-7-8-18(28-2)19(12-15)31(24,26)27)25-9-10-29-16-5-3-4-6-17(16)30-13-20(21,22)23/h3-8,12,14,25H,9-11,13H2,1-2H3,(H2,24,26,27)/t14-/m1/s1

>  <InChI Key>
CPWQIBJELMVKCH-CQSZACIVSA-N

