
 CHEMBL609994

 49 52  0  0  0  0  0  0  0  0999 V2000
    6.4153   -1.4962   -0.9721 C   0  0  0  0  0
    5.2220   -0.6853   -1.2071 N   0  0  0  0  0
    5.5823    0.6463   -1.7292 C   0  0  0  0  0
    4.7840    0.8537   -3.0047 C   0  0  0  0  0
    4.5050   -0.5557   -3.4767 C   0  0  0  0  0
    4.3031   -1.3308   -2.1779 C   0  0  0  0  0
    2.8590   -1.2439   -1.6320 C   0  0  0  0  0
    1.8376   -1.9325   -2.4939 C   0  0  0  0  0
    1.8158   -3.2759   -2.8181 C   0  0  0  0  0
    0.7127   -3.5185   -3.5889 N   0  0  0  0  0
   -0.0148   -2.3637   -3.7554 C   0  0  0  0  0
    0.6767   -1.3443   -3.0986 C   0  0  0  0  0
    0.1371   -0.0408   -3.1343 C   0  0  0  0  0
   -1.0866    0.1792   -3.7765 C   0  0  0  0  0
   -1.7584   -0.8614   -4.4137 C   0  0  0  0  0
   -1.2253   -2.1535   -4.4267 C   0  0  0  0  0
   -1.6291    1.4948   -3.8102 N   0  0  0  0  0
   -1.0449    2.5863   -4.9608 S   0  0  0  0  0
   -1.8401    3.7882   -4.8166 O   0  0  0  0  0
    0.4000    2.6313   -4.9085 O   0  0  0  0  0
   -1.5191    1.8310   -6.5041 C   0  0  0  0  0
   -0.6374    0.9631   -7.1554 C   0  0  0  0  0
   -1.0174    0.3753   -8.3643 C   0  0  0  0  0
   -2.2631    0.6743   -8.9213 C   0  0  0  0  0
   -3.1325    1.5615   -8.2833 C   0  0  0  0  0
   -2.7592    2.1467   -7.0715 C   0  0  0  0  0
   -2.8269   -0.2044  -10.7191 I   0  0  0  0  0
    6.1411   -2.4647   -0.5397 H   0  0  0  0  0
    7.0767   -1.0048   -0.2498 H   0  0  0  0  0
    6.9824   -1.6778   -1.8926 H   0  0  0  0  0
    6.6534    0.7270   -1.9538 H   0  0  0  0  0
    5.3450    1.4193   -0.9907 H   0  0  0  0  0
    3.8449    1.3763   -2.7896 H   0  0  0  0  0
    5.3348    1.4351   -3.7500 H   0  0  0  0  0
    3.6549   -0.6000   -4.1626 H   0  0  0  0  0
    5.3841   -0.9446   -4.0066 H   0  0  0  0  0
    4.5527   -2.3884   -2.3343 H   0  0  0  0  0
    2.5697   -0.1975   -1.4768 H   0  0  0  0  0
    2.8238   -1.7145   -0.6393 H   0  0  0  0  0
    2.4914   -4.0799   -2.5568 H   0  0  0  0  0
    0.4508   -4.4207   -3.9611 H   0  0  0  0  0
    0.6533    0.7802   -2.6448 H   0  0  0  0  0
   -2.7018   -0.6812   -4.9224 H   0  0  0  0  0
   -1.7425   -2.9637   -4.9307 H   0  0  0  0  0
   -2.6331    1.5877   -3.6685 H   0  0  0  0  0
    0.3346    0.7317   -6.7236 H   0  0  0  0  0
   -0.3327   -0.3089   -8.8600 H   0  0  0  0  0
   -4.0972    1.8106   -8.7197 H   0  0  0  0  0
   -3.4341    2.8477   -6.5846 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
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 11 16  1  0  0  0
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 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL609994

>  <PubChem CID>
11363934

>  <Formula>
C20H22IN3O2S

>  <Molecular Weight>
495.379000

>  <IUPAC Name>
4-iodo-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=C(C=C4)I

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

>  <InChI Std. ID>
InChI=1S/C20H22IN3O2S/c1-24-10-2-3-17(24)11-14-13-22-20-9-6-16(12-19(14)20)23-27(25,26)18-7-4-15(21)5-8-18/h4-9,12-13,17,22-23H,2-3,10-11H2,1H3/t17-/m1/s1

>  <InChI Key>
AEMDBHPCLNORNP-QGZVFWFLSA-N

