
 CHEMBL606556

 49 52  0  0  0  0  0  0  0  0999 V2000
    4.5556    0.7486    1.0685 C   0  0  0  0  0
    4.7748   -0.6616    0.7737 N   0  0  0  0  0
    5.4278   -1.3543    1.8895 C   0  0  0  0  0
    4.9818   -2.7914    1.7278 C   0  0  0  0  0
    3.5280   -2.6235    1.3383 C   0  0  0  0  0
    3.5203   -1.3816    0.4365 C   0  0  0  0  0
    3.5552   -1.7199   -1.0700 C   0  0  0  0  0
    2.3248   -2.4139   -1.5797 C   0  0  0  0  0
    2.1554   -3.7814   -1.6918 C   0  0  0  0  0
    0.9127   -4.0256   -2.2042 N   0  0  0  0  0
    0.2697   -2.8409   -2.4720 C   0  0  0  0  0
    1.1282   -1.8086   -2.0881 C   0  0  0  0  0
    0.6973   -0.4760   -2.2666 C   0  0  0  0  0
   -0.5571   -0.2376   -2.8435 C   0  0  0  0  0
   -1.3975   -1.2903   -3.1973 C   0  0  0  0  0
   -0.9977   -2.6159   -3.0194 C   0  0  0  0  0
   -1.0249    1.1087   -3.0178 N   0  0  0  0  0
   -1.9431    1.7083   -1.7124 S   0  0  0  0  0
   -2.7797    0.6750   -1.1450 O   0  0  0  0  0
   -1.0288    2.4912   -0.9106 O   0  0  0  0  0
   -3.0285    2.8277   -2.5615 C   0  0  0  0  0
   -3.9157    2.3124   -3.5116 C   0  0  0  0  0
   -4.7754    3.1826   -4.1746 C   0  0  0  0  0
   -4.7582    4.5497   -3.8925 C   0  0  0  0  0
   -3.8728    5.0553   -2.9374 C   0  0  0  0  0
   -3.0029    4.1944   -2.2670 C   0  0  0  0  0
   -5.8694    2.5687   -5.3517 Cl  0  0  0  0  0
    4.1092    1.2570    0.2073 H   0  0  0  0  0
    5.5088    1.2477    1.2753 H   0  0  0  0  0
    3.8976    0.8932    1.9333 H   0  0  0  0  0
    5.0905   -0.9742    2.8621 H   0  0  0  0  0
    6.5170   -1.2606    1.8369 H   0  0  0  0  0
    5.5390   -3.2877    0.9239 H   0  0  0  0  0
    5.1019   -3.3750    2.6449 H   0  0  0  0  0
    3.1245   -3.5293    0.8832 H   0  0  0  0  0
    2.9388   -2.4171    2.2416 H   0  0  0  0  0
    2.6241   -0.7873    0.6591 H   0  0  0  0  0
    4.4312   -2.3439   -1.2948 H   0  0  0  0  0
    3.6915   -0.7943   -1.6456 H   0  0  0  0  0
    2.8171   -4.6004   -1.4410 H   0  0  0  0  0
    0.5238   -4.9416   -2.3802 H   0  0  0  0  0
    1.3405    0.3432   -1.9636 H   0  0  0  0  0
   -2.3793   -1.0866   -3.6167 H   0  0  0  0  0
   -1.6519   -3.4357   -3.2982 H   0  0  0  0  0
   -0.2358    1.7484   -3.1334 H   0  0  0  0  0
   -3.9362    1.2470   -3.7254 H   0  0  0  0  0
   -5.4349    5.2252   -4.4100 H   0  0  0  0  0
   -3.8657    6.1199   -2.7133 H   0  0  0  0  0
   -2.3215    4.5927   -1.5179 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  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 42  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  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 46  1  0  0  0
 23 24  2  0  0  0
 23 27  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>
CHEMBL606556

>  <PubChem CID>
11384146

>  <Formula>
C20H22ClN3O2S

>  <Molecular Weight>
403.925000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C20H22ClN3O2S/c1-24-9-3-5-17(24)10-14-13-22-20-8-7-16(12-19(14)20)23-27(25,26)18-6-2-4-15(21)11-18/h2,4,6-8,11-13,17,22-23H,3,5,9-10H2,1H3/t17-/m1/s1

>  <InChI Key>
HJRBYTHOWGFPSH-QGZVFWFLSA-N

