
 CHEMBL188182

 37 39  0  0  0  0  0  0  0  0999 V2000
    1.4733    0.5697    3.9743 C   0  0  0  0  0
    0.6506   -0.0234    3.0152 C   0  0  0  0  0
    1.1058   -0.1820    1.7064 C   0  0  0  0  0
    2.3945    0.2427    1.3701 C   0  0  0  0  0
    3.2159    0.8533    2.3231 C   0  0  0  0  0
    2.7516    1.0117    3.6287 C   0  0  0  0  0
    2.9770    0.0501   -0.2924 S   0  0  0  0  0
    1.8403   -0.0418   -1.1859 O   0  0  0  0  0
    4.0568    0.9937   -0.5173 O   0  0  0  0  0
    3.7265   -1.5063   -0.3095 C   0  0  0  0  0
    5.0742   -1.7462   -0.1283 C   0  0  0  0  0
    5.2671   -3.1011   -0.1503 N   0  0  0  0  0
    4.0637   -3.7518   -0.3392 C   0  0  0  0  0
    3.7618   -5.1221   -0.4161 C   0  0  0  0  0
    2.4320   -5.4974   -0.6222 C   0  0  0  0  0
    1.4332   -4.5405   -0.7520 C   0  0  0  0  0
    1.7402   -3.1785   -0.6716 C   0  0  0  0  0
    3.0737   -2.7654   -0.4562 C   0  0  0  0  0
    6.5652   -3.7408    0.0103 C   0  0  0  0  0
    6.8457   -4.0939    1.4730 C   0  0  0  0  0
    8.1554   -4.7262    1.6387 N   0  0  0  0  0
    1.1137    0.6950    4.9931 H   0  0  0  0  0
   -0.3477   -0.3576    3.2878 H   0  0  0  0  0
    0.4540   -0.6335    0.9626 H   0  0  0  0  0
    4.2100    1.2074    2.0588 H   0  0  0  0  0
    3.3834    1.4839    4.3773 H   0  0  0  0  0
    5.8984   -1.0577    0.0156 H   0  0  0  0  0
    4.5322   -5.8809   -0.3239 H   0  0  0  0  0
    2.1769   -6.5526   -0.6898 H   0  0  0  0  0
    0.4050   -4.8492   -0.9243 H   0  0  0  0  0
    0.9440   -2.4488   -0.7938 H   0  0  0  0  0
    7.3227   -3.0484   -0.3767 H   0  0  0  0  0
    6.5831   -4.6313   -0.6281 H   0  0  0  0  0
    6.0717   -4.7661    1.8606 H   0  0  0  0  0
    6.8154   -3.1854    2.0856 H   0  0  0  0  0
    8.1665   -5.6330    1.1719 H   0  0  0  0  0
    8.3119   -4.9196    2.6285 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6 26  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 18  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 15 16  2  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 17 18  2  0  0  0
 17 31  1  0  0  0
 19 20  1  0  0  0
 19 32  1  0  0  0
 19 33  1  0  0  0
 20 21  1  0  0  0
 20 34  1  0  0  0
 20 35  1  0  0  0
 21 36  1  0  0  0
 21 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL188182

>  <PubChem CID>
10017687

>  <Formula>
C16H16N2O2S

>  <Molecular Weight>
300.376000

>  <IUPAC Name>
2-[3-(benzenesulfonyl)indol-1-yl]ethanamine

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)S(=O)(=O)C2=CN(C3=CC=CC=C32)CCN

>  <Isomeric SMILES>
C1=CC=C(C=C1)S(=O)(=O)C2=CN(C3=CC=CC=C32)CCN

>  <InChI Std. ID>
InChI=1S/C16H16N2O2S/c17-10-11-18-12-16(14-8-4-5-9-15(14)18)21(19,20)13-6-2-1-3-7-13/h1-9,12H,10-11,17H2

>  <InChI Key>
AIHYRVVMMSIZRM-UHFFFAOYSA-N

