
 CHEMBL606546

 49 52  0  0  0  0  0  0  0  0999 V2000
    5.3254    0.3191   -0.0386 C   0  0  0  0  0
    5.1718    0.1998   -1.4839 N   0  0  0  0  0
    6.4641    0.0625   -2.1571 C   0  0  0  0  0
    6.0572   -0.4481   -3.5225 C   0  0  0  0  0
    4.9694   -1.4565   -3.1994 C   0  0  0  0  0
    4.3494   -0.9676   -1.8792 C   0  0  0  0  0
    2.8733   -0.5546   -2.0382 C   0  0  0  0  0
    1.9318   -1.6737   -2.3911 C   0  0  0  0  0
    2.0071   -2.9957   -1.9928 C   0  0  0  0  0
    0.9333   -3.6683   -2.5102 N   0  0  0  0  0
    0.1254   -2.8056   -3.2112 C   0  0  0  0  0
    0.7356   -1.5514   -3.1759 C   0  0  0  0  0
    0.0993   -0.4759   -3.8333 C   0  0  0  0  0
   -1.1327   -0.6916   -4.4615 C   0  0  0  0  0
   -1.7224   -1.9526   -4.4647 C   0  0  0  0  0
   -1.0944   -3.0410   -3.8548 C   0  0  0  0  0
   -1.8467    0.4090   -5.0189 N   0  0  0  0  0
   -3.0816    1.1022   -4.0795 S   0  0  0  0  0
   -3.5659    2.2432   -4.8252 O   0  0  0  0  0
   -3.9868    0.0701   -3.6216 O   0  0  0  0  0
   -2.1941    1.7304   -2.6697 C   0  0  0  0  0
   -1.6934    3.0362   -2.7017 C   0  0  0  0  0
   -0.9760    3.5225   -1.6094 C   0  0  0  0  0
   -0.7676    2.7109   -0.4933 C   0  0  0  0  0
   -1.2893    1.4163   -0.4568 C   0  0  0  0  0
   -2.0160    0.9245   -1.5411 C   0  0  0  0  0
    4.3522    0.4467    0.4465 H   0  0  0  0  0
    5.9221    1.2041    0.2090 H   0  0  0  0  0
    5.8156   -0.5570    0.4015 H   0  0  0  0  0
    7.1123   -0.6688   -1.6579 H   0  0  0  0  0
    6.9923    1.0186   -2.2245 H   0  0  0  0  0
    5.6442    0.3658   -4.1316 H   0  0  0  0  0
    6.8905   -0.8974   -4.0701 H   0  0  0  0  0
    4.2579   -1.5473   -4.0260 H   0  0  0  0  0
    5.4262   -2.4419   -3.0408 H   0  0  0  0  0
    4.4397   -1.7736   -1.1387 H   0  0  0  0  0
    2.8030    0.2312   -2.8023 H   0  0  0  0  0
    2.5132   -0.1091   -1.1018 H   0  0  0  0  0
    2.7312   -3.5184   -1.3820 H   0  0  0  0  0
    0.7388   -4.6506   -2.3733 H   0  0  0  0  0
    0.5462    0.5124   -3.8039 H   0  0  0  0  0
   -2.6893   -2.0974   -4.9428 H   0  0  0  0  0
   -1.5566   -4.0223   -3.8613 H   0  0  0  0  0
   -1.2866    1.1296   -5.4718 H   0  0  0  0  0
   -1.8572    3.6765   -3.5653 H   0  0  0  0  0
   -0.5797    4.5356   -1.6257 H   0  0  0  0  0
   -0.2021    3.0910    0.3546 H   0  0  0  0  0
   -1.1259    0.7888    0.4161 H   0  0  0  0  0
   -2.4156   -0.0873   -1.5103 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL606546

>  <PubChem CID>
11314681

>  <Formula>
C20H23N3O2S

>  <Molecular Weight>
369.483000

>  <IUPAC Name>
N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCCC1CC2=CNC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
CN1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H23N3O2S/c1-23-11-5-6-17(23)12-15-14-21-20-10-9-16(13-19(15)20)22-26(24,25)18-7-3-2-4-8-18/h2-4,7-10,13-14,17,21-22H,5-6,11-12H2,1H3/t17-/m1/s1

>  <InChI Key>
AEPVZNANVLFOQO-QGZVFWFLSA-N

