
 CHEMBL3561130

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.3495    1.2681   -1.9011 C   0  0  0  0  0
   -0.4805    1.0448   -0.6268 C   0  0  0  0  0
   -0.9835   -0.3668   -0.5860 N   0  0  0  0  0
    0.1066   -1.3843   -0.7553 C   0  0  0  0  0
    0.9446   -1.0901   -2.0138 C   0  0  0  0  0
    1.4392    0.2941   -1.9780 N   0  0  0  0  0
    2.6333    0.6397   -1.3565 C   0  0  0  0  0
    2.7969    1.6949   -0.7482 O   0  0  0  0  0
    3.7373   -0.3413   -1.4869 C   0  0  0  0  0
    4.7057   -0.3973   -0.5600 C   0  0  0  0  0
    5.8513   -1.3179   -0.6312 C   0  0  0  0  0
    7.0796   -0.9035   -0.0962 C   0  0  0  0  0
    8.1962   -1.7461   -0.1330 C   0  0  0  0  0
    8.0977   -3.0183   -0.6948 C   0  0  0  0  0
    6.8794   -3.4529   -1.2103 C   0  0  0  0  0
    5.7697   -2.6105   -1.1690 C   0  0  0  0  0
    4.6075   -3.0783   -1.6528 F   0  0  0  0  0
   -2.1403   -0.7154    0.6154 S   0  0  0  0  0
   -3.0280    0.4198    0.7433 O   0  0  0  0  0
   -2.6540   -2.0439    0.3538 O   0  0  0  0  0
   -1.1623   -0.8128    2.1032 C   0  0  0  0  0
   -0.7014   -2.0614    2.5394 C   0  0  0  0  0
    0.1059   -2.1404    3.6742 C   0  0  0  0  0
    0.4287   -0.9773    4.3738 C   0  0  0  0  0
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   -0.8733    0.3473    2.8268 C   0  0  0  0  0
    1.5478   -1.0834    5.8935 Br  0  0  0  0  0
   -0.2750    1.1340   -2.7927 H   0  0  0  0  0
    0.7454    2.2890   -1.9243 H   0  0  0  0  0
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    0.1306    1.2451    0.2584 H   0  0  0  0  0
    0.7645   -1.3578    0.1206 H   0  0  0  0  0
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    1.7613   -1.8127   -2.0786 H   0  0  0  0  0
    0.3294   -1.1984   -2.9144 H   0  0  0  0  0
    3.7465   -0.9601   -2.3749 H   0  0  0  0  0
    4.6846    0.2807    0.2919 H   0  0  0  0  0
    7.1839    0.0864    0.3447 H   0  0  0  0  0
    9.1447   -1.4060    0.2769 H   0  0  0  0  0
    8.9671   -3.6703   -0.7259 H   0  0  0  0  0
    6.7827   -4.4440   -1.6422 H   0  0  0  0  0
   -0.9539   -2.9699    1.9958 H   0  0  0  0  0
    0.4788   -3.1077    4.0019 H   0  0  0  0  0
    0.1792    1.1661    4.5160 H   0  0  0  0  0
   -1.2596    1.3133    2.5093 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
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  6  7  1  0  0  0
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 18 19  2  0  0  0
 21 22  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3561130

>  <PubChem CID>
26867513

>  <Formula>
C19H18BrFN2O3S

>  <Molecular Weight>
453.326000

>  <IUPAC Name>
(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-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=CC=C2F)S(=O)(=O)C3=CC=C(C=C3)Br

>  <Isomeric SMILES>
C1CN(CCN1C(=O)/C=C/C2=CC=CC=C2F)S(=O)(=O)C3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C19H18BrFN2O3S/c20-16-6-8-17(9-7-16)27(25,26)23-13-11-22(12-14-23)19(24)10-5-15-3-1-2-4-18(15)21/h1-10H,11-14H2/b10-5+

>  <InChI Key>
RUBVXNBXFNNLGN-BJMVGYQFSA-N

