
 CHEMBL3559978

 48 50  0  0  0  0  0  0  0  0999 V2000
    3.3310    0.1410   -0.4458 C   0  0  0  0  0
    3.5463    0.2649   -1.9293 C   0  0  0  0  0
    4.0726    1.4574   -2.4523 C   0  0  0  0  0
    4.2832    1.6053   -3.8242 C   0  0  0  0  0
    3.9717    0.5639   -4.6926 C   0  0  0  0  0
    3.4462   -0.6257   -4.1891 C   0  0  0  0  0
    3.2296   -0.7844   -2.8120 C   0  0  0  0  0
    2.6518   -2.0476   -2.3446 C   0  0  0  0  0
    1.3246   -2.2453   -2.3544 C   0  0  0  0  0
    0.7693   -3.5655   -1.9548 C   0  0  0  0  0
    1.5229   -4.5266   -1.8061 O   0  0  0  0  0
   -0.6097   -3.6748   -1.8260 N   0  0  0  0  0
   -1.5252   -2.5559   -1.5522 C   0  0  0  0  0
   -2.9183   -2.8147   -2.1376 C   0  0  0  0  0
   -3.4933   -4.1051   -1.6538 N   0  0  0  0  0
   -2.5657   -5.2434   -1.9460 C   0  0  0  0  0
   -1.1342   -4.9925   -1.4422 C   0  0  0  0  0
   -4.1848   -4.0502   -0.1003 S   0  0  0  0  0
   -3.1398   -4.3178    0.8631 O   0  0  0  0  0
   -4.9986   -2.8579   -0.0094 O   0  0  0  0  0
   -5.2984   -5.4341   -0.1242 C   0  0  0  0  0
   -5.1277   -6.4924    0.7722 C   0  0  0  0  0
   -6.0327   -7.5560    0.7554 C   0  0  0  0  0
   -7.0951   -7.5501   -0.1509 C   0  0  0  0  0
   -7.2647   -6.4910   -1.0441 C   0  0  0  0  0
   -6.3639   -5.4253   -1.0305 C   0  0  0  0  0
   -8.3228   -8.9879   -0.1625 Br  0  0  0  0  0
    3.6709    1.0371    0.0847 H   0  0  0  0  0
    3.8949   -0.7086   -0.0475 H   0  0  0  0  0
    2.2668    0.0110   -0.2248 H   0  0  0  0  0
    4.3251    2.2832   -1.7903 H   0  0  0  0  0
    4.6932    2.5337   -4.2135 H   0  0  0  0  0
    4.1384    0.6757   -5.7606 H   0  0  0  0  0
    3.2081   -1.4331   -4.8784 H   0  0  0  0  0
    3.3519   -2.8139   -2.0200 H   0  0  0  0  0
    0.6690   -1.4699   -2.7178 H   0  0  0  0  0
   -1.1507   -1.6139   -1.9520 H   0  0  0  0  0
   -1.5726   -2.4405   -0.4633 H   0  0  0  0  0
   -3.5924   -1.9817   -1.9149 H   0  0  0  0  0
   -2.8551   -2.8695   -3.2322 H   0  0  0  0  0
   -2.9564   -6.1794   -1.5356 H   0  0  0  0  0
   -2.5482   -5.3721   -3.0361 H   0  0  0  0  0
   -1.0806   -5.0548   -0.3505 H   0  0  0  0  0
   -0.4865   -5.7843   -1.8356 H   0  0  0  0  0
   -4.3086   -6.4933    1.4882 H   0  0  0  0  0
   -5.9076   -8.3781    1.4560 H   0  0  0  0  0
   -8.0959   -6.4835   -1.7447 H   0  0  0  0  0
   -6.4984   -4.5909   -1.7162 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 17 44  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 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3559978

>  <PubChem CID>
73330425

>  <Formula>
C20H21BrN2O3S

>  <Molecular Weight>
449.363000

>  <IUPAC Name>
(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=CC=C1C=CC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)Br

>  <Isomeric SMILES>
CC1=CC=CC=C1/C=C/C(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C20H21BrN2O3S/c1-16-4-2-3-5-17(16)6-11-20(24)22-12-14-23(15-13-22)27(25,26)19-9-7-18(21)8-10-19/h2-11H,12-15H2,1H3/b11-6+

>  <InChI Key>
CEWMFCSXOXUMBL-IZZDOVSWSA-N

