
 CHEMBL3560750

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.4170    1.3809   -1.0311 C   0  0  0  0  0
   -0.6801    1.0666   -0.0014 C   0  0  0  0  0
   -1.2460   -0.3004   -0.2531 N   0  0  0  0  0
   -0.1977   -1.3661   -0.3190 C   0  0  0  0  0
    0.8863   -0.9873   -1.3480 C   0  0  0  0  0
    1.4419    0.3340   -1.0263 N   0  0  0  0  0
    2.4902    0.4891   -0.1274 C   0  0  0  0  0
    2.5702    1.4298    0.6577 O   0  0  0  0  0
    3.5522   -0.5449   -0.1869 C   0  0  0  0  0
    4.3222   -0.7721    0.8867 C   0  0  0  0  0
    5.4369   -1.7140    0.8249 C   0  0  0  0  0
    5.2364   -3.0789    1.0658 C   0  0  0  0  0
    6.3094   -3.9682    0.9747 C   0  0  0  0  0
    7.5723   -3.4894    0.6425 C   0  0  0  0  0
    7.7855   -2.1373    0.4021 C   0  0  0  0  0
    6.7154   -1.2464    0.4934 C   0  0  0  0  0
    8.5986   -4.3450    0.5506 F   0  0  0  0  0
   -2.6667   -0.6878    0.5968 S   0  0  0  0  0
   -3.5850    0.4211    0.4598 O   0  0  0  0  0
   -3.0560   -2.0327    0.2250 O   0  0  0  0  0
   -2.1356   -0.7372    2.2955 C   0  0  0  0  0
   -1.6761   -1.9396    2.8402 C   0  0  0  0  0
   -1.2723   -1.9666    4.1728 C   0  0  0  0  0
   -1.3432   -0.8178    4.9624 C   0  0  0  0  0
   -1.8319    0.3719    4.4191 C   0  0  0  0  0
   -2.2374    0.4138    3.0852 C   0  0  0  0  0
   -0.6184   -3.5758    4.9183 Br  0  0  0  0  0
   -0.0080    1.4217   -2.0411 H   0  0  0  0  0
    0.8669    2.3573   -0.8210 H   0  0  0  0  0
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    0.2612   -1.4895    0.6678 H   0  0  0  0  0
   -0.6448   -2.3172   -0.6242 H   0  0  0  0  0
    1.6585   -1.7596   -1.3637 H   0  0  0  0  0
    0.4536   -0.9268   -2.3537 H   0  0  0  0  0
    3.7233   -1.0439   -1.1326 H   0  0  0  0  0
    4.1787   -0.2404    1.8240 H   0  0  0  0  0
    4.2508   -3.4566    1.3268 H   0  0  0  0  0
    6.1701   -5.0286    1.1594 H   0  0  0  0  0
    8.7793   -1.7856    0.1444 H   0  0  0  0  0
    6.8824   -0.1883    0.3025 H   0  0  0  0  0
   -1.6354   -2.8408    2.2336 H   0  0  0  0  0
   -1.0294   -0.8407    6.0035 H   0  0  0  0  0
   -1.9006    1.2642    5.0376 H   0  0  0  0  0
   -2.6288    1.3412    2.6711 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
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  1 29  1  0  0  0
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  3  4  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3560750

>  <PubChem CID>
26559312

>  <Formula>
C19H18BrFN2O3S

>  <Molecular Weight>
453.326000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1C(=O)C=CC2=CC=C(C=C2)F)S(=O)(=O)C3=CC(=CC=C3)Br

>  <Isomeric SMILES>
C1CN(CCN1C(=O)/C=C/C2=CC=C(C=C2)F)S(=O)(=O)C3=CC(=CC=C3)Br

>  <InChI Std. ID>
InChI=1S/C19H18BrFN2O3S/c20-16-2-1-3-18(14-16)27(25,26)23-12-10-22(11-13-23)19(24)9-6-15-4-7-17(21)8-5-15/h1-9,14H,10-13H2/b9-6+

>  <InChI Key>
HQDSVBOPZYIHDN-RMKNXTFCSA-N

