
 CHEMBL3561084

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.5054   11.7394    1.2638 C   0  0  0  0  0
    1.9231   11.8473    1.2061 O   0  0  0  0  0
    2.5916   10.7332    0.7794 C   0  0  0  0  0
    3.9384   10.6772    1.1383 C   0  0  0  0  0
    4.7296    9.5838    0.7711 C   0  0  0  0  0
    4.1891    8.5401    0.0113 C   0  0  0  0  0
    2.8376    8.6067   -0.3505 C   0  0  0  0  0
    2.0442    9.6982    0.0241 C   0  0  0  0  0
    4.9637    7.3549   -0.3831 C   0  0  0  0  0
    6.2795    7.3613   -0.6459 C   0  0  0  0  0
    6.9521    6.0933   -1.0432 C   0  0  0  0  0
    6.4465    5.0137   -0.7518 O   0  0  0  0  0
    8.1496    6.1987   -1.7455 N   0  0  0  0  0
    8.9724    4.9820   -1.8005 C   0  0  0  0  0
    9.9499    4.9623   -2.9796 C   0  0  0  0  0
   10.7766    6.2088   -3.0373 N   0  0  0  0  0
    9.8862    7.4004   -3.1324 C   0  0  0  0  0
    8.8463    7.4675   -2.0032 C   0  0  0  0  0
   12.0445    6.2682   -1.9000 S   0  0  0  0  0
   11.4864    6.6922   -0.6342 O   0  0  0  0  0
   12.8076    5.0445   -2.0111 O   0  0  0  0  0
   13.0759    7.5793   -2.5095 C   0  0  0  0  0
   13.6110    7.4825   -3.7979 C   0  0  0  0  0
   14.4407    8.4994   -4.2737 C   0  0  0  0  0
   14.7303    9.5962   -3.4591 C   0  0  0  0  0
   14.1957    9.6904   -2.1730 C   0  0  0  0  0
   13.3632    8.6779   -1.6930 C   0  0  0  0  0
   15.8670   10.9640   -4.1002 Br  0  0  0  0  0
    0.1233   12.6309    1.7701 H   0  0  0  0  0
    0.1970   10.8657    1.8484 H   0  0  0  0  0
    0.0709   11.7155    0.2595 H   0  0  0  0  0
    4.3718   11.4822    1.7267 H   0  0  0  0  0
    5.7636    9.5594    1.1038 H   0  0  0  0  0
    2.3864    7.8097   -0.9380 H   0  0  0  0  0
    1.0084    9.7119   -0.2974 H   0  0  0  0  0
    4.3966    6.4302   -0.4855 H   0  0  0  0  0
    6.8692    8.2597   -0.5495 H   0  0  0  0  0
    8.3295    4.0972   -1.8622 H   0  0  0  0  0
    9.5109    4.9171   -0.8481 H   0  0  0  0  0
   10.5918    4.0765   -2.9368 H   0  0  0  0  0
    9.3916    4.8887   -3.9215 H   0  0  0  0  0
   10.4709    8.3245   -3.1688 H   0  0  0  0  0
    9.3648    7.3380   -4.0970 H   0  0  0  0  0
    9.3056    7.7833   -1.0612 H   0  0  0  0  0
    8.1135    8.2334   -2.2768 H   0  0  0  0  0
   13.3931    6.6190   -4.4232 H   0  0  0  0  0
   14.8639    8.4245   -5.2726 H   0  0  0  0  0
   14.4295   10.5401   -1.5362 H   0  0  0  0  0
   12.9601    8.7463   -0.6850 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3561084

>  <PubChem CID>
26867544

>  <Formula>
C20H21BrN2O4S

>  <Molecular Weight>
465.362000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)C=CC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)Br

>  <Isomeric SMILES>
COC1=CC=C(C=C1)/C=C/C(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C20H21BrN2O4S/c1-27-18-7-2-16(3-8-18)4-11-20(24)22-12-14-23(15-13-22)28(25,26)19-9-5-17(21)6-10-19/h2-11H,12-15H2,1H3/b11-4+

>  <InChI Key>
KCNYRABYZZCNEQ-NYYWCZLTSA-N

