
 CHEMBL2087415

 62 64  0  0  0  0  0  0  0  0999 V2000
    4.5348    2.8055   -1.2592 C   0  0  0  0  0
    3.2092    2.9270   -1.9687 C   0  0  0  0  0
    1.9641    2.6900   -1.3388 C   0  0  0  0  0
    0.7668    2.7649   -2.0700 C   0  0  0  0  0
    0.7824    3.1229   -3.4159 C   0  0  0  0  0
    1.9945    3.3792   -4.0465 C   0  0  0  0  0
    3.1938    3.2754   -3.3350 C   0  0  0  0  0
    4.6539    3.5797   -4.2154 Cl  0  0  0  0  0
    1.9041    2.2230    0.3861 S   0  0  0  0  0
    2.4013    0.8626    0.4364 O   0  0  0  0  0
    2.5088    3.2881    1.1566 O   0  0  0  0  0
    0.2377    2.1803    0.8320 N   0  0  0  0  0
   -0.0010    1.3205    2.0235 C   0  0  0  0  0
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   -2.4446    4.7467    0.7006 O   0  0  0  0  0
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   -4.4071    6.2116    0.6464 C   0  0  0  0  0
   -4.8676    6.8658    1.5880 O   0  0  0  0  0
   -4.3878    6.7008   -0.6563 N   0  0  0  0  0
   -4.8609    8.0589   -0.8816 C   0  0  0  0  0
   -3.9446    5.9487   -1.8362 C   0  0  0  0  0
   -5.0740    5.2112   -2.5255 C   0  0  0  0  0
   -5.9699    5.8884   -3.3664 C   0  0  0  0  0
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   -7.2737    3.8680   -3.6675 C   0  0  0  0  0
   -6.3584    3.1700   -2.8774 C   0  0  0  0  0
   -5.2613    3.8359   -2.3226 C   0  0  0  0  0
   -8.4823    3.2005   -4.2093 C   0  0  0  0  0
   -9.0877    3.6491   -5.2824 N   0  0  0  0  0
  -10.2411    2.7243   -5.4797 C   0  0  0  0  0
  -10.0160    1.5390   -4.5385 C   0  0  0  0  0
   -9.0453    2.0908   -3.6295 N   0  0  0  0  0
    4.4648    2.4605   -0.2279 H   0  0  0  0  0
    5.0389    3.7775   -1.2388 H   0  0  0  0  0
    5.1707    2.0777   -1.7755 H   0  0  0  0  0
   -0.1899    2.5351   -1.6114 H   0  0  0  0  0
   -0.1466    3.1911   -3.9765 H   0  0  0  0  0
    2.0042    3.6476   -5.1007 H   0  0  0  0  0
    0.5243    0.3654    1.9417 H   0  0  0  0  0
   -1.0654    1.0735    2.0886 H   0  0  0  0  0
    0.3057    1.8260    2.9437 H   0  0  0  0  0
   -0.0784    4.1941    0.1724 H   0  0  0  0  0
   -0.0146    4.0150    1.9186 H   0  0  0  0  0
   -2.2396    3.1726    2.0386 H   0  0  0  0  0
   -2.2818    2.7297    0.3149 H   0  0  0  0  0
   -4.0547    4.5838    1.9772 H   0  0  0  0  0
   -4.3784    4.0760    0.3214 H   0  0  0  0  0
   -5.1509    8.5606    0.0457 H   0  0  0  0  0
   -5.7297    8.0419   -1.5418 H   0  0  0  0  0
   -4.0562    8.6362   -1.3457 H   0  0  0  0  0
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   -7.7593    5.7703   -4.5642 H   0  0  0  0  0
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   -4.5565    3.2645   -1.7246 H   0  0  0  0  0
  -11.1667    3.2552   -5.2315 H   0  0  0  0  0
  -10.2962    2.3967   -6.5225 H   0  0  0  0  0
   -9.5892    0.6854   -5.0748 H   0  0  0  0  0
  -10.9331    1.2291   -4.0305 H   0  0  0  0  0
   -8.4962    1.4639   -3.0611 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 13 40  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
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 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2087415

>  <PubChem CID>
57342852

>  <Formula>
C23H29ClN4O4S

>  <Molecular Weight>
493.019000

>  <IUPAC Name>
2-[2-[(3-chloro-2-methylphenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC=C1Cl)S(=O)(=O)N(C)CCOCC(=O)N(C)CC2=CC=C(C=C2)C3=NCCN3

>  <Isomeric SMILES>
CC1=C(C=CC=C1Cl)S(=O)(=O)N(C)CCOCC(=O)N(C)CC2=CC=C(C=C2)C3=NCCN3

>  <InChI Std. ID>
InChI=1S/C23H29ClN4O4S/c1-17-20(24)5-4-6-21(17)33(30,31)28(3)13-14-32-16-22(29)27(2)15-18-7-9-19(10-8-18)23-25-11-12-26-23/h4-10H,11-16H2,1-3H3,(H,25,26)

>  <InChI Key>
BJXJGKMGPWSYEX-UHFFFAOYSA-N

