
 CHEMBL126340

 55 58  0  0  0  0  0  0  0  0999 V2000
    2.1035   -0.1834   -1.0706 C   0  0  0  0  0
    3.5042   -0.1342   -1.4975 N   0  0  0  0  0
    3.5965   -0.5140   -2.9119 C   0  0  0  0  0
    4.0866    1.2091   -1.3116 C   0  0  0  0  0
    4.2196    1.6388    0.1607 C   0  0  0  0  0
    4.8637    3.0082    0.2483 C   0  0  0  0  0
    6.2664    3.2020    0.3106 C   0  0  0  0  0
    7.3611    2.3051    0.4457 C   0  0  0  0  0
    8.5392    3.0315    0.5342 C   0  0  0  0  0
    8.1771    4.3481    0.2843 N   0  0  0  0  0
    6.7962    4.4959    0.2840 C   0  0  0  0  0
    5.9539    5.6233    0.2558 C   0  0  0  0  0
    4.5736    5.4275    0.2353 C   0  0  0  0  0
    4.0378    4.1476    0.2166 C   0  0  0  0  0
    9.2849    5.6499    0.1179 S   0  0  0  0  0
   10.4400    5.0910   -0.5551 O   0  0  0  0  0
    8.5514    6.7489   -0.4880 O   0  0  0  0  0
    9.7066    6.1607    1.7622 C   0  0  0  0  0
   10.9715    6.7148    1.9809 C   0  0  0  0  0
   11.3173    7.1622    3.2561 C   0  0  0  0  0
   10.4050    7.0561    4.3066 C   0  0  0  0  0
    9.1440    6.5026    4.0865 C   0  0  0  0  0
    8.7876    6.0567    2.8130 C   0  0  0  0  0
    9.8632    2.5668    0.9154 C   0  0  0  0  0
   10.6550    3.2954    1.5080 O   0  0  0  0  0
   10.2482    1.1297    0.7514 C   0  0  0  0  0
    9.7657    0.3246   -0.2883 C   0  0  0  0  0
   10.1029   -1.0320   -0.3377 C   0  0  0  0  0
   10.9432   -1.5839    0.6291 C   0  0  0  0  0
   11.4631   -0.7787    1.6400 C   0  0  0  0  0
   11.1200    0.5731    1.6997 C   0  0  0  0  0
    2.0141   -0.0351    0.0096 H   0  0  0  0  0
    1.6732   -1.1707   -1.2741 H   0  0  0  0  0
    1.4895    0.5688   -1.5791 H   0  0  0  0  0
    3.1917   -1.5201   -3.0697 H   0  0  0  0  0
    4.6428   -0.5450   -3.2354 H   0  0  0  0  0
    3.0539    0.1820   -3.5628 H   0  0  0  0  0
    3.5064    1.9574   -1.8690 H   0  0  0  0  0
    5.0946    1.2130   -1.7491 H   0  0  0  0  0
    4.8223    0.9092    0.7145 H   0  0  0  0  0
    3.2446    1.6761    0.6590 H   0  0  0  0  0
    7.2667    1.2339    0.5768 H   0  0  0  0  0
    6.3384    6.6393    0.2543 H   0  0  0  0  0
    3.9114    6.2913    0.2172 H   0  0  0  0  0
    2.9556    4.0326    0.1763 H   0  0  0  0  0
   11.6881    6.7979    1.1660 H   0  0  0  0  0
   12.2995    7.5946    3.4320 H   0  0  0  0  0
   10.6775    7.4055    5.2996 H   0  0  0  0  0
    8.4354    6.4238    4.9077 H   0  0  0  0  0
    7.7932    5.6476    2.6714 H   0  0  0  0  0
    9.1284    0.7317   -1.0680 H   0  0  0  0  0
    9.7091   -1.6626   -1.1330 H   0  0  0  0  0
   11.2003   -2.6393    0.5906 H   0  0  0  0  0
   12.1316   -1.2021    2.3866 H   0  0  0  0  0
   11.5279    1.1903    2.4983 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6 14  1  0  0  0
  6  7  2  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 45  1  0  0  0
 15 18  1  0  0  0
 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
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 50  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 29  2  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 30 31  2  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL126340

>  <PubChem CID>
9867475

>  <Formula>
C25H24N2O3S

>  <Molecular Weight>
432.538000

>  <IUPAC Name>
[1-(benzenesulfonyl)-4-[2-(dimethylamino)ethyl]indol-2-yl]-phenylmethanone

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CCC1=C2C=C(N(C2=CC=C1)S(=O)(=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
CN(C)CCC1=C2C=C(N(C2=CC=C1)S(=O)(=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C25H24N2O3S/c1-26(2)17-16-19-12-9-15-23-22(19)18-24(25(28)20-10-5-3-6-11-20)27(23)31(29,30)21-13-7-4-8-14-21/h3-15,18H,16-17H2,1-2H3

>  <InChI Key>
PBBGIYKMAVNTAL-UHFFFAOYSA-N

