
 5HT6-ligand-1

 49 52  0  0  0  0  0  0  0  0999 V2000
    9.4510   -4.7957   -3.3990 C   0  0  0  0  0
    8.6478   -3.7354   -2.7909 N   0  0  0  0  0
    9.2231   -2.4037   -3.0647 C   0  0  0  0  0
    8.9792   -1.8715   -4.4946 C   0  0  0  0  0
    7.5671   -1.8794   -4.9274 N   0  0  0  0  0
    7.0026   -3.2245   -4.6818 C   0  0  0  0  0
    7.2483   -3.7875   -3.2581 C   0  0  0  0  0
    6.7541   -0.8441   -4.2638 C   0  0  0  0  0
    7.1759    0.5970   -4.5293 C   0  0  0  0  0
    7.6168    1.0963   -5.7847 C   0  0  0  0  0
    7.8198    0.4877   -7.0620 C   0  0  0  0  0
    8.2596    1.4521   -7.9355 C   0  0  0  0  0
    8.3487    2.6229   -7.2316 N   0  0  0  0  0
    7.9402    2.4574   -5.9221 C   0  0  0  0  0
    7.8100    3.3605   -4.8546 C   0  0  0  0  0
    7.3542    2.8724   -3.6321 C   0  0  0  0  0
    7.0432    1.5259   -3.4728 C   0  0  0  0  0
    8.7825    4.1054   -7.9423 S   0  0  0  0  0
    9.2062    3.8176   -9.3014 O   0  0  0  0  0
    7.6504    4.9746   -7.6803 O   0  0  0  0  0
   10.1853    4.7274   -7.0560 C   0  0  0  0  0
   10.0738    6.0194   -6.5093 C   0  0  0  0  0
   11.1478    6.6003   -5.8359 C   0  0  0  0  0
   12.3435    5.9025   -5.7125 C   0  0  0  0  0
   12.4643    4.6249   -6.2624 C   0  0  0  0  0
   11.3899    4.0291   -6.9397 C   0  0  0  0  0
   11.7221    2.3099   -7.6658 Br  0  0  0  0  0
    9.0522   -5.7785   -3.1234 H   0  0  0  0  0
   10.4778   -4.7624   -3.0175 H   0  0  0  0  0
    9.4910   -4.7379   -4.4913 H   0  0  0  0  0
   10.3012   -2.4085   -2.8597 H   0  0  0  0  0
    8.7965   -1.6955   -2.3437 H   0  0  0  0  0
    9.4171   -0.8715   -4.5862 H   0  0  0  0  0
    9.5462   -2.4869   -5.2058 H   0  0  0  0  0
    5.9257   -3.2281   -4.8934 H   0  0  0  0  0
    7.4414   -3.9127   -5.4157 H   0  0  0  0  0
    6.6373   -3.2217   -2.5435 H   0  0  0  0  0
    6.8705   -4.8164   -3.2048 H   0  0  0  0  0
    6.7253   -1.0138   -3.1810 H   0  0  0  0  0
    5.7174   -0.9210   -4.6182 H   0  0  0  0  0
    7.6543   -0.5540   -7.3083 H   0  0  0  0  0
    8.5187    1.3964   -8.9853 H   0  0  0  0  0
    8.0250    4.4190   -4.9621 H   0  0  0  0  0
    7.2274    3.5557   -2.7951 H   0  0  0  0  0
    6.6766    1.1919   -2.5029 H   0  0  0  0  0
    9.1526    6.5920   -6.6116 H   0  0  0  0  0
   11.0531    7.6009   -5.4197 H   0  0  0  0  0
   13.1881    6.3557   -5.1982 H   0  0  0  0  0
   13.4156    4.1040   -6.1668 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  7  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  8  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  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 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
M  END

>  <Chemical Name>
5HT6-ligand-1

>  <PubChem CID>
24965679

>  <Formula>
C20H22BrN3O2S

>  <Molecular Weight>
448.379000

>  <IUPAC Name>
1-(2-bromophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN(CC1)CC2=C3C=CN(C3=CC=C2)S(=O)(=O)C4=CC=CC=C4Br

>  <Isomeric SMILES>
CN1CCN(CC1)CC2=C3C=CN(C3=CC=C2)S(=O)(=O)C4=CC=CC=C4Br

>  <InChI Std. ID>
InChI=1S/C20H22BrN3O2S/c1-22-11-13-23(14-12-22)15-16-5-4-7-19-17(16)9-10-24(19)27(25,26)20-8-3-2-6-18(20)21/h2-10H,11-15H2,1H3

>  <InChI Key>
AGKMPGSBLMAGAX-UHFFFAOYSA-N

