
 CHEMBL606706

 49 52  0  0  0  0  0  0  0  0999 V2000
    4.6921    0.5841    0.9724 C   0  0  0  0  0
    4.7983   -0.7137    0.3093 N   0  0  0  0  0
    5.5744   -1.6636    1.1277 C   0  0  0  0  0
    4.7761   -2.9537    1.1579 C   0  0  0  0  0
    3.3514   -2.4623    1.0320 C   0  0  0  0  0
    3.4623   -1.3061    0.0387 C   0  0  0  0  0
    3.4268   -1.7500   -1.4428 C   0  0  0  0  0
    2.1126   -2.3314   -1.8761 C   0  0  0  0  0
    1.7843   -3.6740   -1.8937 C   0  0  0  0  0
    0.5018   -3.8009   -2.3490 N   0  0  0  0  0
   -0.0134   -2.5666   -2.6661 C   0  0  0  0  0
    0.9752   -1.6223   -2.3837 C   0  0  0  0  0
    0.6970   -0.2614   -2.6341 C   0  0  0  0  0
   -0.5446    0.0898   -3.1780 C   0  0  0  0  0
   -1.5209   -0.8727   -3.4222 C   0  0  0  0  0
   -1.2713   -2.2244   -3.1743 C   0  0  0  0  0
   -0.8542    1.4669   -3.4354 N   0  0  0  0  0
   -1.5604    2.2856   -2.1142 S   0  0  0  0  0
   -2.5082    1.4357   -1.4287 O   0  0  0  0  0
   -0.4684    2.9427   -1.4265 O   0  0  0  0  0
   -2.5021    3.5260   -2.9699 C   0  0  0  0  0
   -2.2124    4.8807   -2.7902 C   0  0  0  0  0
   -2.9680    5.8358   -3.4711 C   0  0  0  0  0
   -4.0018    5.4366   -4.3215 C   0  0  0  0  0
   -4.2889    4.0809   -4.4934 C   0  0  0  0  0
   -3.5406    3.1199   -3.8150 C   0  0  0  0  0
    4.1579    1.2972    0.3355 H   0  0  0  0  0
    5.6882    1.0037    1.1523 H   0  0  0  0  0
    4.1666    0.5173    1.9323 H   0  0  0  0  0
    5.7123   -1.3050    2.1557 H   0  0  0  0  0
    6.5677   -1.8225    0.6956 H   0  0  0  0  0
    5.0390   -3.5929    0.3071 H   0  0  0  0  0
    4.9381   -3.5239    2.0772 H   0  0  0  0  0
    2.6659   -3.2576    0.7330 H   0  0  0  0  0
    3.0113   -2.0815    2.0040 H   0  0  0  0  0
    2.6456   -0.5923    0.2092 H   0  0  0  0  0
    4.2217   -2.4791   -1.6482 H   0  0  0  0  0
    3.6479   -0.8834   -2.0810 H   0  0  0  0  0
    2.3564   -4.5475   -1.6096 H   0  0  0  0  0
    0.0033   -4.6739   -2.4521 H   0  0  0  0  0
    1.4447    0.4925   -2.4111 H   0  0  0  0  0
   -2.4906   -0.5762   -3.8133 H   0  0  0  0  0
   -2.0297   -2.9749   -3.3716 H   0  0  0  0  0
   -0.0054    1.9848   -3.6730 H   0  0  0  0  0
   -1.4134    5.1993   -2.1249 H   0  0  0  0  0
   -2.7552    6.8939   -3.3370 H   0  0  0  0  0
   -4.5896    6.1850   -4.8484 H   0  0  0  0  0
   -5.0980    3.7760   -5.1523 H   0  0  0  0  0
   -3.7682    2.0642   -3.9425 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>
CHEMBL606706

>  <PubChem CID>
11372111

>  <Formula>
C20H23N3O2S

>  <Molecular Weight>
369.483000

>  <IUPAC Name>
N-[3-[[(2S)-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-/m0/s1

>  <InChI Key>
AEPVZNANVLFOQO-KRWDZBQOSA-N

