
 CHEMBL3561444

 52 54  0  0  0  0  0  0  0  0999 V2000
   12.4433   11.5435   -1.8931 C   0  0  0  0  0
   11.6450   10.3200   -2.3046 C   0  0  0  0  0
   12.5176    9.1923   -2.2445 O   0  0  0  0  0
   11.9006    7.9837   -2.0851 C   0  0  0  0  0
   12.6466    7.0269   -1.4038 C   0  0  0  0  0
   12.1132    5.7607   -1.1663 C   0  0  0  0  0
   10.8406    5.4146   -1.6470 C   0  0  0  0  0
   10.1000    6.3801   -2.3361 C   0  0  0  0  0
   10.6310    7.6571   -2.5628 C   0  0  0  0  0
   10.2775    4.0724   -1.4337 C   0  0  0  0  0
   11.0639    2.9891   -1.4914 C   0  0  0  0  0
   10.5855    1.6071   -1.2292 C   0  0  0  0  0
    9.5511    1.4093   -0.5978 O   0  0  0  0  0
   11.4229    0.5843   -1.6791 N   0  0  0  0  0
   11.4074   -0.6530   -0.8897 C   0  0  0  0  0
   12.0138   -1.8624   -1.6108 C   0  0  0  0  0
   13.3433   -1.5505   -2.2229 N   0  0  0  0  0
   13.2090   -0.4028   -3.1620 C   0  0  0  0  0
   12.6322    0.8386   -2.4788 C   0  0  0  0  0
   14.6565   -1.5175   -1.1353 S   0  0  0  0  0
   14.6716   -0.2252   -0.4852 O   0  0  0  0  0
   14.6398   -2.7434   -0.3686 O   0  0  0  0  0
   16.0570   -1.6019   -2.2270 C   0  0  0  0  0
   17.0123   -0.5802   -2.2327 C   0  0  0  0  0
   18.0901   -0.6558   -3.1181 C   0  0  0  0  0
   18.2018   -1.7459   -3.9837 C   0  0  0  0  0
   17.2499   -2.7669   -3.9719 C   0  0  0  0  0
   16.1725   -2.6980   -3.0879 C   0  0  0  0  0
   19.6573   -1.8406   -5.1865 Br  0  0  0  0  0
   11.8102   12.4348   -1.8799 H   0  0  0  0  0
   13.2779   11.7109   -2.5816 H   0  0  0  0  0
   12.8761   11.4018   -0.8968 H   0  0  0  0  0
   11.2780   10.4427   -3.3294 H   0  0  0  0  0
   10.7980   10.2078   -1.6171 H   0  0  0  0  0
   13.6401    7.2726   -1.0378 H   0  0  0  0  0
   12.7100    5.0526   -0.5963 H   0  0  0  0  0
    9.1099    6.1441   -2.7198 H   0  0  0  0  0
   10.0409    8.3728   -3.1260 H   0  0  0  0  0
    9.2100    3.9880   -1.2471 H   0  0  0  0  0
   12.1216    3.1107   -1.6721 H   0  0  0  0  0
   10.3788   -0.8884   -0.5929 H   0  0  0  0  0
   11.9637   -0.4455    0.0322 H   0  0  0  0  0
   12.0954   -2.7173   -0.9320 H   0  0  0  0  0
   11.3455   -2.1800   -2.4213 H   0  0  0  0  0
   14.1673   -0.1648   -3.6334 H   0  0  0  0  0
   12.5422   -0.7161   -3.9754 H   0  0  0  0  0
   13.3736    1.2985   -1.8202 H   0  0  0  0  0
   12.3900    1.5726   -3.2564 H   0  0  0  0  0
   16.9299    0.2686   -1.5571 H   0  0  0  0  0
   18.8370    0.1348   -3.1252 H   0  0  0  0  0
   17.3393   -3.6174   -4.6431 H   0  0  0  0  0
   15.4279   -3.4912   -3.0721 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3561444

>  <PubChem CID>
26867530

>  <Formula>
C21H23BrN2O4S

>  <Molecular Weight>
479.389000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC1=CC=C(C=C1)C=CC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)Br

>  <Isomeric SMILES>
CCOC1=CC=C(C=C1)/C=C/C(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C21H23BrN2O4S/c1-2-28-19-8-3-17(4-9-19)5-12-21(25)23-13-15-24(16-14-23)29(26,27)20-10-6-18(22)7-11-20/h3-12H,2,13-16H2,1H3/b12-5+

>  <InChI Key>
WFAJXYUGEDUPHA-LFYBBSHMSA-N

