
 CHEMBL3560529

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.1629    1.8577   -0.6441 C   0  0  0  0  0
   -0.8503    1.0227    0.1549 C   0  0  0  0  0
   -1.3275   -0.1440   -0.6744 N   0  0  0  0  0
   -0.1763   -0.9732   -1.1726 C   0  0  0  0  0
    0.8250   -0.0920   -1.9436 C   0  0  0  0  0
    1.2757    1.0192   -1.0961 N   0  0  0  0  0
    2.3669    0.9135   -0.2419 C   0  0  0  0  0
    2.4401    1.4960    0.8362 O   0  0  0  0  0
    3.4848    0.0618   -0.7179 C   0  0  0  0  0
    4.2726   -0.5621    0.1710 C   0  0  0  0  0
    5.4127   -1.4102   -0.2019 C   0  0  0  0  0
    6.2348   -1.1168   -1.3012 C   0  0  0  0  0
    7.3231   -1.9354   -1.6122 C   0  0  0  0  0
    7.5991   -3.0401   -0.8173 C   0  0  0  0  0
    6.8114   -3.3387    0.2870 C   0  0  0  0  0
    5.7219   -2.5207    0.5981 C   0  0  0  0  0
    8.6432   -3.8236   -1.1160 F   0  0  0  0  0
   -2.5609   -1.0337    0.1097 S   0  0  0  0  0
   -1.8945   -1.9178    1.0454 O   0  0  0  0  0
   -3.5874   -0.1239    0.5628 O   0  0  0  0  0
   -3.2516   -2.0253   -1.1900 C   0  0  0  0  0
   -3.1934   -3.4222   -1.0484 C   0  0  0  0  0
   -3.7330   -4.2524   -2.0305 C   0  0  0  0  0
   -4.3362   -3.6946   -3.1536 C   0  0  0  0  0
   -4.3990   -2.3072   -3.2959 C   0  0  0  0  0
   -3.8588   -1.4622   -2.3168 C   0  0  0  0  0
   -4.0026    0.4015   -2.6510 Br  0  0  0  0  0
   -0.3131    2.2803   -1.5374 H   0  0  0  0  0
    0.5297    2.6934   -0.0387 H   0  0  0  0  0
   -1.6994    1.6646    0.4106 H   0  0  0  0  0
   -0.3936    0.6496    1.0788 H   0  0  0  0  0
    0.3291   -1.4482   -0.3235 H   0  0  0  0  0
   -0.5428   -1.7526   -1.8474 H   0  0  0  0  0
    1.6589   -0.7070   -2.2881 H   0  0  0  0  0
    0.3454    0.3432   -2.8282 H   0  0  0  0  0
    3.6454    0.0016   -1.7855 H   0  0  0  0  0
    4.0706   -0.4700    1.2376 H   0  0  0  0  0
    6.0493   -0.2412   -1.9184 H   0  0  0  0  0
    7.9596   -1.7120   -2.4623 H   0  0  0  0  0
    7.0506   -4.2014    0.9004 H   0  0  0  0  0
    5.1141   -2.7622    1.4680 H   0  0  0  0  0
   -2.7363   -3.8755   -0.1701 H   0  0  0  0  0
   -3.6901   -5.3331   -1.9141 H   0  0  0  0  0
   -4.7647   -4.3390   -3.9181 H   0  0  0  0  0
   -4.8801   -1.8921   -4.1798 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
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  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 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 41  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 42  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
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 25 45  1  0  0  0
 26 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3560529

>  <PubChem CID>
32268755

>  <Formula>
C19H18BrFN2O3S

>  <Molecular Weight>
453.326000

>  <IUPAC Name>
(E)-1-[4-(2-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=C3Br

>  <Isomeric SMILES>
C1CN(CCN1C(=O)/C=C/C2=CC=C(C=C2)F)S(=O)(=O)C3=CC=CC=C3Br

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

>  <InChI Key>
UISFJYRMDDPHRD-JXMROGBWSA-N

