
 CHEMBL272993

 58 61  0  0  0  0  0  0  0  0999 V2000
    3.5927    0.2350    0.2364 C   0  0  0  0  0
    3.5616    0.5937   -1.2531 C   0  0  0  0  0
    3.2016   -0.6424   -2.1267 C   0  0  0  0  0
    1.7550   -0.9512   -2.0482 N   0  0  0  0  0
    0.9004    0.2150   -2.3465 C   0  0  0  0  0
    1.2650    1.4026   -1.4158 C   0  0  0  0  0
    2.6983    1.7761   -1.4972 N   0  0  0  0  0
    0.4197    2.6270   -1.7675 C   0  0  0  0  0
    1.4161   -2.1797   -2.6355 C   0  0  0  0  0
    1.8320   -3.3695   -2.0163 C   0  0  0  0  0
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    0.6510   -2.2908   -3.8070 C   0  0  0  0  0
    0.4498   -5.9732   -4.1683 O   0  0  0  0  0
    0.3314   -6.1127   -5.5807 C   0  0  0  0  0
    1.9316   -5.8160   -1.9079 N   0  0  0  0  0
    3.4811   -6.3540   -2.3336 S   0  0  0  0  0
    3.4503   -7.8001   -2.3426 O   0  0  0  0  0
    3.9487   -5.6218   -3.4942 O   0  0  0  0  0
    4.4641   -5.8577   -0.9444 C   0  0  0  0  0
    4.2242   -6.3455    0.3397 C   0  0  0  0  0
    5.0719   -5.9644    1.3914 C   0  0  0  0  0
    6.1630   -5.1049    1.1821 C   0  0  0  0  0
    6.3771   -4.6148   -0.1135 C   0  0  0  0  0
    5.5401   -4.9888   -1.1698 C   0  0  0  0  0
    7.0385   -4.7403    2.3099 C   0  0  0  0  0
    6.7046   -4.5529    3.6413 C   0  0  0  0  0
    7.8287   -4.2324    4.4581 C   0  0  0  0  0
    8.9942   -4.1856    3.7304 C   0  0  0  0  0
    8.7317   -4.5345    2.0796 S   0  0  0  0  0
    2.9225   -7.4049    0.7480 Cl  0  0  0  0  0
    3.8476    1.1109    0.8433 H   0  0  0  0  0
    4.3551   -0.5286    0.4268 H   0  0  0  0  0
    2.6359   -0.1595    0.5923 H   0  0  0  0  0
    4.5829    0.8934   -1.5200 H   0  0  0  0  0
    3.8139   -1.4937   -1.8043 H   0  0  0  0  0
    3.4648   -0.4279   -3.1716 H   0  0  0  0  0
    1.0272    0.5224   -3.3932 H   0  0  0  0  0
   -0.1545   -0.0430   -2.1883 H   0  0  0  0  0
    1.0296    1.1285   -0.3802 H   0  0  0  0  0
    2.8830    2.1042   -2.4457 H   0  0  0  0  0
    0.6005    2.9610   -2.7954 H   0  0  0  0  0
    0.6412    3.4631   -1.0950 H   0  0  0  0  0
   -0.6475    2.3988   -1.6714 H   0  0  0  0  0
    2.3965   -3.3198   -1.0895 H   0  0  0  0  0
   -0.2793   -3.5618   -5.2589 H   0  0  0  0  0
    0.3039   -1.4055   -4.3313 H   0  0  0  0  0
    0.3568   -7.1818   -5.8130 H   0  0  0  0  0
    1.1668   -5.6362   -6.1052 H   0  0  0  0  0
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    1.2855   -6.5995   -2.0365 H   0  0  0  0  0
    4.8850   -6.3646    2.3869 H   0  0  0  0  0
    7.2019   -3.9360   -0.3233 H   0  0  0  0  0
    5.7480   -4.6046   -2.1672 H   0  0  0  0  0
    5.6936   -4.6357    4.0215 H   0  0  0  0  0
    7.7825   -4.0466    5.5239 H   0  0  0  0  0
    9.9911   -3.9675    4.0883 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 41  1  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 17  1  0  0  0
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 12 15  1  0  0  0
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 15 16  1  0  0  0
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 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL272993

>  <PubChem CID>
11584048

>  <Formula>
C23H26ClN3O3S2

>  <Molecular Weight>
492.049000

>  <IUPAC Name>
2-chloro-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CN(CC(N1)C)C2=CC(=C(C=C2)OC)NS(=O)(=O)C3=C(C=C(C=C3)C4=CC=CS4)Cl

>  <Isomeric SMILES>
C[C@@H]1CN(C[C@@H](N1)C)C2=CC(=C(C=C2)OC)NS(=O)(=O)C3=C(C=C(C=C3)C4=CC=CS4)Cl

>  <InChI Std. ID>
InChI=1S/C23H26ClN3O3S2/c1-15-13-27(14-16(2)25-15)18-7-8-21(30-3)20(12-18)26-32(28,29)23-9-6-17(11-19(23)24)22-5-4-10-31-22/h4-12,15-16,25-26H,13-14H2,1-3H3/t15-,16+

>  <InChI Key>
ABYKBPANWQPQAC-IYBDPMFKSA-N

