
 CHEMBL1642428

 55 58  0  0  0  0  0  0  0  0999 V2000
    4.8186    8.6476    5.4432 C   0  0  0  0  0
    5.2674    9.5508    4.2922 C   0  0  0  0  0
    6.6320   10.1779    4.5869 C   0  0  0  0  0
    5.2703    8.8094    2.9657 C   0  0  0  0  0
    4.4329    9.2472    1.9278 C   0  0  0  0  0
    4.4168    8.5876    0.6990 C   0  0  0  0  0
    5.2511    7.4865    0.4972 C   0  0  0  0  0
    6.0830    7.0252    1.5185 C   0  0  0  0  0
    6.0908    7.6897    2.7471 C   0  0  0  0  0
    5.2531    6.6764   -1.0757 S   0  0  0  0  0
    4.8892    5.2889   -0.8625 O   0  0  0  0  0
    4.5706    7.5164   -2.0432 O   0  0  0  0  0
    6.8801    6.6818   -1.5699 N   0  0  0  0  0
    7.6016    5.5379   -1.7748 C   0  0  0  0  0
    8.8650    5.9146   -2.1609 C   0  0  0  0  0
    8.9214    7.3461   -2.1280 C   0  0  0  0  0
    7.6442    7.8108   -1.7769 C   0  0  0  0  0
    7.3548    9.1854   -1.6797 C   0  0  0  0  0
    8.3928   10.0929   -1.9057 C   0  0  0  0  0
    9.6729    9.6611   -2.2297 C   0  0  0  0  0
    9.9462    8.2936   -2.3478 C   0  0  0  0  0
    8.0769   11.7805   -1.7632 Cl  0  0  0  0  0
    9.8799    5.0634   -2.5016 N   0  0  0  0  0
   10.3461    5.1352   -3.9112 C   0  0  0  0  0
   11.6340    4.3089   -4.1399 C   0  0  0  0  0
   11.5923    2.9102   -3.6622 N   0  0  0  0  0
   11.1473    2.9160   -2.2528 C   0  0  0  0  0
    9.8291    3.6743   -1.9857 C   0  0  0  0  0
   10.7273    2.0789   -4.4979 C   0  0  0  0  0
    3.8308    8.2187    5.2406 H   0  0  0  0  0
    4.7509    9.2180    6.3760 H   0  0  0  0  0
    5.5146    7.8186    5.6104 H   0  0  0  0  0
    4.5428   10.3739    4.2305 H   0  0  0  0  0
    7.4140    9.4206    4.7077 H   0  0  0  0  0
    6.5937   10.7673    5.5094 H   0  0  0  0  0
    6.9378   10.8470    3.7747 H   0  0  0  0  0
    3.7842   10.1098    2.0699 H   0  0  0  0  0
    3.7587    8.9450   -0.0908 H   0  0  0  0  0
    6.7195    6.1545    1.3793 H   0  0  0  0  0
    6.7438    7.3247    3.5379 H   0  0  0  0  0
    7.1449    4.5634   -1.6679 H   0  0  0  0  0
    6.3604    9.5460   -1.4343 H   0  0  0  0  0
   10.4709   10.3811   -2.3919 H   0  0  0  0  0
   10.9511    7.9595   -2.5908 H   0  0  0  0  0
   10.5592    6.1711   -4.1975 H   0  0  0  0  0
    9.5499    4.7754   -4.5751 H   0  0  0  0  0
   11.8972    4.3306   -5.2049 H   0  0  0  0  0
   12.4621    4.8113   -3.6225 H   0  0  0  0  0
   11.0579    1.8864   -1.8851 H   0  0  0  0  0
   11.9428    3.3762   -1.6516 H   0  0  0  0  0
    8.9915    3.1323   -2.4417 H   0  0  0  0  0
    9.6632    3.6916   -0.9010 H   0  0  0  0  0
   10.7222    1.0462   -4.1315 H   0  0  0  0  0
   11.1109    2.0437   -5.5235 H   0  0  0  0  0
    9.6904    2.4276   -4.5377 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  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 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
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 15 16  1  0  0  0
 15 23  1  0  0  0
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 18 19  2  0  0  0
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 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1642428

>  <PubChem CID>
23652922

>  <Formula>
C22H26ClN3O2S

>  <Molecular Weight>
431.979000

>  <IUPAC Name>
6-chloro-3-(4-methylpiperazin-1-yl)-1-(4-propan-2-ylphenyl)sulfonylindole

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)C1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2C=C(C=C3)Cl)N4CCN(CC4)C

>  <Isomeric SMILES>
CC(C)C1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2C=C(C=C3)Cl)N4CCN(CC4)C

>  <InChI Std. ID>
InChI=1S/C22H26ClN3O2S/c1-16(2)17-4-7-19(8-5-17)29(27,28)26-15-22(25-12-10-24(3)11-13-25)20-9-6-18(23)14-21(20)26/h4-9,14-16H,10-13H2,1-3H3

>  <InChI Key>
AJQQBSCDJFVVMQ-UHFFFAOYSA-N

