
 CHEMBL596148

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.4694    0.9194   -2.2814 C   0  0  0  0  0
    4.0595    1.4773   -0.9887 N   0  0  0  0  0
    2.6996    1.0270   -0.6800 C   0  0  0  0  0
    4.1540    2.9524   -1.0353 C   0  0  0  0  0
    3.8474    3.6503    0.3054 C   0  0  0  0  0
    4.1304    5.1450    0.2490 C   0  0  0  0  0
    3.1725    6.1808    0.0169 C   0  0  0  0  0
    3.6405    7.5069    0.0300 C   0  0  0  0  0
    4.9794    7.8615    0.2328 C   0  0  0  0  0
    5.9000    6.8432    0.4346 C   0  0  0  0  0
    5.4852    5.5193    0.4443 C   0  0  0  0  0
    2.5699    8.3454   -0.1739 N   0  0  0  0  0
    1.4264    7.6228   -0.3300 C   0  0  0  0  0
    1.7557    6.2822   -0.2379 C   0  0  0  0  0
    0.5955    5.0021   -0.3582 S   0  0  0  0  0
    1.2114    3.9779   -1.1699 O   0  0  0  0  0
    0.1639    4.7688    1.0055 O   0  0  0  0  0
   -0.7785    5.6323   -1.2919 C   0  0  0  0  0
   -1.8675    6.2130   -0.6368 C   0  0  0  0  0
   -2.9537    6.6652   -1.3867 C   0  0  0  0  0
   -2.9574    6.5185   -2.7766 C   0  0  0  0  0
   -1.8765    5.9180   -3.4231 C   0  0  0  0  0
   -0.7838    5.4701   -2.6832 C   0  0  0  0  0
    5.4994    1.2079   -2.5198 H   0  0  0  0  0
    3.8199    1.2507   -3.1010 H   0  0  0  0  0
    4.4519   -0.1768   -2.2516 H   0  0  0  0  0
    2.6523   -0.0684   -0.6774 H   0  0  0  0  0
    1.9643    1.3943   -1.4044 H   0  0  0  0  0
    2.3938    1.3393    0.3237 H   0  0  0  0  0
    3.5218    3.3594   -1.8339 H   0  0  0  0  0
    5.1853    3.2095   -1.3154 H   0  0  0  0  0
    4.4687    3.2073    1.0954 H   0  0  0  0  0
    2.8195    3.4887    0.6336 H   0  0  0  0  0
    5.2967    8.9003    0.2366 H   0  0  0  0  0
    6.9481    7.0834    0.5935 H   0  0  0  0  0
    6.2342    4.7459    0.6141 H   0  0  0  0  0
    2.6330    9.3542   -0.1900 H   0  0  0  0  0
    0.4807    8.1238   -0.4857 H   0  0  0  0  0
   -1.8789    6.3132    0.4461 H   0  0  0  0  0
   -3.8057    7.1225   -0.8899 H   0  0  0  0  0
   -3.8103    6.8617   -3.3564 H   0  0  0  0  0
   -1.8900    5.7892   -4.5032 H   0  0  0  0  0
    0.0483    4.9894   -3.1917 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 11  1  0  0  0
  6  7  2  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
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 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
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 20 21  2  0  0  0
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 23 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL596148

>  <PubChem CID>
24861136

>  <Formula>
C18H20N2O2S

>  <Molecular Weight>
328.430000

>  <IUPAC Name>
2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N,N-dimethylethanamine

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)CCC1=C2C(=CC=C1)NC=C2S(=O)(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
CN(C)CCC1=C2C(=CC=C1)NC=C2S(=O)(=O)C3=CC=CC=C3

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

>  <InChI Key>
AHCAMFIUFHMBFK-UHFFFAOYSA-N

