
 CHEMBL125745

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.5533   -0.0087    3.4889 C   0  0  0  0  0
   -0.0594   -0.4401    2.3113 C   0  0  0  0  0
    0.6541   -0.4431    1.1127 C   0  0  0  0  0
    1.9872   -0.0244    1.1056 C   0  0  0  0  0
    2.6011    0.4238    2.2803 C   0  0  0  0  0
    1.8792    0.4269    3.4735 C   0  0  0  0  0
    2.9072   -0.0306   -0.4091 S   0  0  0  0  0
    1.9836   -0.0424   -1.5281 O   0  0  0  0  0
    3.9656    0.9576   -0.3087 O   0  0  0  0  0
    3.6835   -1.5505   -0.3889 N   0  0  0  0  0
    4.9117   -1.7361    0.1942 C   0  0  0  0  0
    5.1490   -3.0892    0.2301 C   0  0  0  0  0
    4.0093   -3.7525   -0.3174 C   0  0  0  0  0
    3.6860   -5.1208   -0.5067 C   0  0  0  0  0
    2.4468   -5.4324   -1.0990 C   0  0  0  0  0
    1.5549   -4.4377   -1.4821 C   0  0  0  0  0
    1.8598   -3.0904   -1.2914 C   0  0  0  0  0
    3.0932   -2.7605   -0.7038 C   0  0  0  0  0
    4.6182   -6.2529   -0.1293 C   0  0  0  0  0
    5.5558   -6.6165   -1.2847 C   0  0  0  0  0
    6.4439   -7.7183   -0.9154 N   0  0  0  0  0
   -0.0074   -0.0049    4.4211 H   0  0  0  0  0
   -1.0954   -0.7700    2.3285 H   0  0  0  0  0
    0.1628   -0.7700    0.1995 H   0  0  0  0  0
    3.6309    0.7749    2.2764 H   0  0  0  0  0
    2.3472    0.7727    4.3921 H   0  0  0  0  0
    5.5114   -0.8993    0.5281 H   0  0  0  0  0
    6.0400   -3.5595    0.6265 H   0  0  0  0  0
    2.1751   -6.4737   -1.2674 H   0  0  0  0  0
    0.6089   -4.7125   -1.9438 H   0  0  0  0  0
    1.1526   -2.3340   -1.6186 H   0  0  0  0  0
    4.0276   -7.1273    0.1738 H   0  0  0  0  0
    5.2012   -5.9623    0.7536 H   0  0  0  0  0
    6.1605   -5.7495   -1.5748 H   0  0  0  0  0
    4.9736   -6.9141   -2.1643 H   0  0  0  0  0
    7.0441   -7.4306   -0.1435 H   0  0  0  0  0
    7.0661   -7.9212   -1.6974 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  1  0  0  0
 11 12  2  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 19  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>
CHEMBL125745

>  <PubChem CID>
9817810

>  <Formula>
C16H16N2O2S

>  <Molecular Weight>
300.376000

>  <IUPAC Name>
2-[1-(benzenesulfonyl)indol-4-yl]ethanamine

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C(C=CC=C32)CCN

>  <Isomeric SMILES>
C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C(C=CC=C32)CCN

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

>  <InChI Key>
VNWSJGQXBGKBED-UHFFFAOYSA-N

