
 CHEMBL3560209

 57 59  0  0  0  0  0  0  0  0999 V2000
    4.7883   10.7239    4.0005 C   0  0  0  0  0
    5.1641   11.0391    2.5359 C   0  0  0  0  0
    4.2596   12.2057    2.0772 C   0  0  0  0  0
    6.6223   11.5404    2.4806 C   0  0  0  0  0
    5.0185    9.7654    1.6822 C   0  0  0  0  0
    4.1607    9.6973    0.5699 C   0  0  0  0  0
    4.0187    8.5179   -0.1673 C   0  0  0  0  0
    4.7410    7.3836    0.1994 C   0  0  0  0  0
    5.6076    7.4178    1.2890 C   0  0  0  0  0
    5.7459    8.6026    2.0171 C   0  0  0  0  0
    4.5683    5.8858   -0.7304 S   0  0  0  0  0
    4.2546    4.8238    0.1998 O   0  0  0  0  0
    3.7122    6.1506   -1.8664 O   0  0  0  0  0
    6.1406    5.6042   -1.3259 N   0  0  0  0  0
    6.3159    4.2745   -1.9893 C   0  0  0  0  0
    5.8107    4.2737   -3.4425 C   0  0  0  0  0
    6.3733    5.3806   -4.2363 N   0  0  0  0  0
    6.2804    6.6965   -3.5944 C   0  0  0  0  0
    6.7743    6.6820   -2.1453 C   0  0  0  0  0
    6.4792    5.3870   -5.6219 C   0  0  0  0  0
    6.5338    6.4272   -6.2765 O   0  0  0  0  0
    6.6072    4.0742   -6.3082 C   0  0  0  0  0
    6.5816    4.0212   -7.6511 C   0  0  0  0  0
    6.8117    2.7890   -8.4144 C   0  0  0  0  0
    7.5564    2.8566   -9.5996 C   0  0  0  0  0
    7.8074    1.7026  -10.3517 C   0  0  0  0  0
    7.3018    0.4700   -9.9277 C   0  0  0  0  0
    6.5380    0.4000   -8.7605 C   0  0  0  0  0
    6.2887    1.5540   -8.0121 C   0  0  0  0  0
    7.5809   -0.9976  -10.7946 Cl  0  0  0  0  0
    8.7529    1.8696  -11.7887 Cl  0  0  0  0  0
    5.4617    9.9878    4.4526 H   0  0  0  0  0
    3.7697   10.3235    4.0681 H   0  0  0  0  0
    4.8350   11.6244    4.6239 H   0  0  0  0  0
    3.1988   11.9311    2.1118 H   0  0  0  0  0
    4.4972   12.5238    1.0554 H   0  0  0  0  0
    4.3866   13.0822    2.7240 H   0  0  0  0  0
    7.3285   10.8056    2.8824 H   0  0  0  0  0
    6.7458   12.4590    3.0665 H   0  0  0  0  0
    6.9257   11.7593    1.4500 H   0  0  0  0  0
    3.5728   10.5552    0.2534 H   0  0  0  0  0
    3.3383    8.4976   -1.0162 H   0  0  0  0  0
    6.1709    6.5328    1.5761 H   0  0  0  0  0
    6.4276    8.6037    2.8655 H   0  0  0  0  0
    5.8198    3.4872   -1.4121 H   0  0  0  0  0
    7.3870    4.0364   -1.9731 H   0  0  0  0  0
    6.0433    3.3048   -3.8859 H   0  0  0  0  0
    4.7207    4.3781   -3.4792 H   0  0  0  0  0
    6.8769    7.4268   -4.1534 H   0  0  0  0  0
    5.2375    7.0229   -3.6597 H   0  0  0  0  0
    7.8570    6.4982   -2.1336 H   0  0  0  0  0
    6.6348    7.6630   -1.6836 H   0  0  0  0  0
    6.8167    3.1924   -5.7244 H   0  0  0  0  0
    6.4415    4.9301   -8.2344 H   0  0  0  0  0
    7.9589    3.8111   -9.9346 H   0  0  0  0  0
    6.1304   -0.5513   -8.4266 H   0  0  0  0  0
    5.6765    1.4741   -7.1165 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  5  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 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 44  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3560209

>  <PubChem CID>
73330420

>  <Formula>
C23H26Cl2N2O3S

>  <Molecular Weight>
481.432000

>  <IUPAC Name>
(E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)C=CC3=CC(=C(C=C3)Cl)Cl

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)/C=C/C3=CC(=C(C=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C23H26Cl2N2O3S/c1-23(2,3)18-6-8-19(9-7-18)31(29,30)27-14-12-26(13-15-27)22(28)11-5-17-4-10-20(24)21(25)16-17/h4-11,16H,12-15H2,1-3H3/b11-5+

>  <InChI Key>
GSXBGDCSDRBXHR-VZUCSPMQSA-N

