
 CHEMBL514383

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.9162   -0.5312   -0.8093 C   0  0  0  0  0
    2.3921   -0.3554   -0.7170 C   0  0  0  0  0
    3.0906    0.7942   -0.6051 C   0  0  0  0  0
    4.5099    0.4386   -0.5371 C   0  0  0  0  0
    4.6383   -0.9548   -0.6078 C   0  0  0  0  0
    3.2840   -1.5806   -0.7302 C   0  0  0  0  0
    5.8773   -1.5732   -0.5531 C   0  0  0  0  0
    7.0095   -0.7653   -0.4302 C   0  0  0  0  0
    6.8846    0.6319   -0.3789 C   0  0  0  0  0
    5.6297    1.2447   -0.4154 C   0  0  0  0  0
    8.0559    1.4405   -0.2146 N   0  0  0  0  0
    8.5803    1.5864    1.4011 S   0  0  0  0  0
    7.6339    2.4078    2.1232 O   0  0  0  0  0
    8.9692    0.2767    1.8814 O   0  0  0  0  0
   10.0470    2.5300    1.2097 C   0  0  0  0  0
   11.2758    2.0874    1.7422 C   0  0  0  0  0
   12.4785    2.8161    1.5930 C   0  0  0  0  0
   12.5516    4.0421    0.9077 C   0  0  0  0  0
   11.3421    4.5243    0.3507 C   0  0  0  0  0
   11.1980    5.6645   -0.3400 N   0  0  0  0  0
    9.5995    5.7587   -0.7724 S   0  0  0  0  0
    9.0211    4.3377   -0.1321 N   0  0  0  0  0
   10.0559    3.7483    0.4950 C   0  0  0  0  0
    2.6063    2.2102   -0.5824 C   0  0  0  0  0
    2.4883    2.7545    0.8529 C   0  0  0  0  0
    1.9737    4.1387    0.9164 N   0  0  0  0  0
    1.6697    4.4865    2.3083 C   0  0  0  0  0
    2.9345    5.1018    0.3729 C   0  0  0  0  0
    0.3783    0.4190   -0.7563 H   0  0  0  0  0
    0.5595   -1.1578    0.0146 H   0  0  0  0  0
    0.6501   -1.0164   -1.7534 H   0  0  0  0  0
    3.1875   -2.1279   -1.6728 H   0  0  0  0  0
    3.0728   -2.2321    0.1230 H   0  0  0  0  0
    5.9700   -2.6534   -0.5967 H   0  0  0  0  0
    7.9932   -1.2253   -0.3727 H   0  0  0  0  0
    5.5327    2.3211   -0.3370 H   0  0  0  0  0
    7.9160    2.3889   -0.5800 H   0  0  0  0  0
   11.3104    1.1435    2.2902 H   0  0  0  0  0
   13.3915    2.4075    2.0287 H   0  0  0  0  0
   13.4810    4.5898    0.8027 H   0  0  0  0  0
    1.6310    2.2834   -1.0783 H   0  0  0  0  0
    3.2861    2.8245   -1.1833 H   0  0  0  0  0
    3.4530    2.6808    1.3722 H   0  0  0  0  0
    1.7913    2.0984    1.3925 H   0  0  0  0  0
    0.9102    3.8112    2.7181 H   0  0  0  0  0
    1.2515    5.4976    2.3701 H   0  0  0  0  0
    2.5572    4.4400    2.9500 H   0  0  0  0  0
    3.0847    4.9499   -0.7002 H   0  0  0  0  0
    3.9079    5.0439    0.8734 H   0  0  0  0  0
    2.5555    6.1249    0.4793 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 15  1  0  0  0
 12 14  2  0  0  0
 12 13  2  0  0  0
 15 16  2  0  0  0
 15 23  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 41  1  0  0  0
 24 42  1  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL514383

>  <PubChem CID>
25208728

>  <Formula>
C20H22N4O2S2

>  <Molecular Weight>
414.542000

>  <IUPAC Name>
N-[3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-yl]-2,1,3-benzothiadiazole-4-sulfonamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C2=C(C1)C=CC(=C2)NS(=O)(=O)C3=CC=CC4=NSN=C43)CCN(C)C

>  <Isomeric SMILES>
CC1=C(C2=C(C1)C=CC(=C2)NS(=O)(=O)C3=CC=CC4=NSN=C43)CCN(C)C

>  <InChI Std. ID>
InChI=1S/C20H22N4O2S2/c1-13-11-14-7-8-15(12-17(14)16(13)9-10-24(2)3)23-28(25,26)19-6-4-5-18-20(19)22-27-21-18/h4-8,12,23H,9-11H2,1-3H3

>  <InChI Key>
AIKODYPOOQJRDT-UHFFFAOYSA-N

