
 CHEMBL92139

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.9880   -0.0326   -3.3023 C   0  0  0  0  0
    3.3942   -0.0344   -1.8929 N   0  0  0  0  0
    4.2815   -1.1711   -1.6397 C   0  0  0  0  0
    4.0339    1.2546   -1.5614 C   0  0  0  0  0
    4.3543    1.4258   -0.0666 C   0  0  0  0  0
    4.9164    2.8046    0.2166 C   0  0  0  0  0
    6.2837    3.1337    0.0281 C   0  0  0  0  0
    7.4154    2.3743   -0.3975 C   0  0  0  0  0
    8.5128    3.2009   -0.3787 C   0  0  0  0  0
    8.0823    4.4456    0.0068 N   0  0  0  0  0
    6.7279    4.4410    0.2846 C   0  0  0  0  0
    5.8435    5.4416    0.7221 C   0  0  0  0  0
    4.5012    5.1087    0.9039 C   0  0  0  0  0
    4.0450    3.8193    0.6560 C   0  0  0  0  0
    9.1703    5.7077    0.3754 S   0  0  0  0  0
   10.3794    5.4205   -0.3761 O   0  0  0  0  0
    8.4492    6.9546    0.2033 O   0  0  0  0  0
    9.5063    5.4623    2.0977 C   0  0  0  0  0
   10.5775    4.6494    2.4814 C   0  0  0  0  0
   10.8367    4.4511    3.8373 C   0  0  0  0  0
   10.0341    5.0663    4.7995 C   0  0  0  0  0
    8.9761    5.8894    4.4111 C   0  0  0  0  0
    8.7122    6.0966    3.0575 C   0  0  0  0  0
    2.2812    0.7812   -3.5000 H   0  0  0  0  0
    2.4691   -0.9638   -3.5557 H   0  0  0  0  0
    3.8436    0.0808   -3.9783 H   0  0  0  0  0
    3.8085   -2.1080   -1.9561 H   0  0  0  0  0
    4.4815   -1.2847   -0.5697 H   0  0  0  0  0
    5.2376   -1.0754   -2.1668 H   0  0  0  0  0
    3.3493    2.0647   -1.8483 H   0  0  0  0  0
    4.9450    1.3935   -2.1590 H   0  0  0  0  0
    5.0883    0.6831    0.2660 H   0  0  0  0  0
    3.4531    1.2597    0.5371 H   0  0  0  0  0
    7.4226    1.3267   -0.6707 H   0  0  0  0  0
    9.5526    3.0088   -0.6124 H   0  0  0  0  0
    6.1658    6.4631    0.8999 H   0  0  0  0  0
    3.8002    5.8723    1.2342 H   0  0  0  0  0
    2.9880    3.5996    0.8008 H   0  0  0  0  0
   11.2141    4.1723    1.7393 H   0  0  0  0  0
   11.6667    3.8199    4.1465 H   0  0  0  0  0
   10.2384    4.9093    5.8562 H   0  0  0  0  0
    8.3596    6.3729    5.1656 H   0  0  0  0  0
    7.8933    6.7498    2.7670 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6 14  1  0  0  0
  6  7  2  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
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 12 36  1  0  0  0
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 14 38  1  0  0  0
 15 18  1  0  0  0
 15 17  2  0  0  0
 15 16  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
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 23 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL92139

>  <PubChem CID>
9862256

>  <Formula>
C18H20N2O2S

>  <Molecular Weight>
328.430000

>  <IUPAC Name>
2-[1-(benzenesulfonyl)indol-4-yl]-N,N-dimethylethanamine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)CCC1=C2C=CN(C2=CC=C1)S(=O)(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
CN(C)CCC1=C2C=CN(C2=CC=C1)S(=O)(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C18H20N2O2S/c1-19(2)13-11-15-7-6-10-18-17(15)12-14-20(18)23(21,22)16-8-4-3-5-9-16/h3-10,12,14H,11,13H2,1-2H3

>  <InChI Key>
GIHFRARKMBMXPG-UHFFFAOYSA-N

