
 CHEMBL3561859

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.6363    1.1620   -0.5045 C   0  0  0  0  0
   -0.7360    1.0821    0.1888 C   0  0  0  0  0
   -1.3671   -0.2491   -0.0963 N   0  0  0  0  0
   -0.4794   -1.3720    0.3731 C   0  0  0  0  0
    0.8891   -1.2704   -0.3228 C   0  0  0  0  0
    1.4957    0.0436   -0.0851 N   0  0  0  0  0
    2.5102    0.1324    0.8529 C   0  0  0  0  0
    2.9794   -0.8397    1.4377 O   0  0  0  0  0
    3.0114    1.4946    1.1518 C   0  0  0  0  0
    3.2406    1.8271    2.4308 C   0  0  0  0  0
    3.6578    3.1636    2.8760 C   0  0  0  0  0
    4.5148    3.9791    2.1247 C   0  0  0  0  0
    4.8817    5.2425    2.5984 C   0  0  0  0  0
    4.4010    5.6831    3.8249 C   0  0  0  0  0
    3.5654    4.8830    4.5925 C   0  0  0  0  0
    3.1984    3.6212    4.1205 C   0  0  0  0  0
    4.7519    6.8947    4.2753 F   0  0  0  0  0
   -2.9925   -0.3511    0.4140 S   0  0  0  0  0
   -2.9864   -0.6945    1.8193 O   0  0  0  0  0
   -3.6943    0.8144   -0.0801 O   0  0  0  0  0
   -3.5898   -1.7419   -0.5147 C   0  0  0  0  0
   -4.1083   -2.8602    0.1431 C   0  0  0  0  0
   -4.5677   -3.9437   -0.6092 C   0  0  0  0  0
   -4.5051   -3.8980   -2.0039 C   0  0  0  0  0
   -3.9916   -2.7778   -2.6590 C   0  0  0  0  0
   -3.5335   -1.6916   -1.9126 C   0  0  0  0  0
   -5.1248   -5.3690   -3.0169 Br  0  0  0  0  0
    0.5137    1.0804   -1.5912 H   0  0  0  0  0
    1.0894    2.1326   -0.2960 H   0  0  0  0  0
   -1.3645    1.8879   -0.2035 H   0  0  0  0  0
   -0.6251    1.2122    1.2718 H   0  0  0  0  0
   -0.3524   -1.3074    1.4604 H   0  0  0  0  0
   -0.9289   -2.3384    0.1262 H   0  0  0  0  0
    1.5440   -2.0781    0.0212 H   0  0  0  0  0
    0.7686   -1.3807   -1.4073 H   0  0  0  0  0
    3.1548    2.1750    0.3238 H   0  0  0  0  0
    3.0655    1.0935    3.2179 H   0  0  0  0  0
    4.9166    3.6424    1.1727 H   0  0  0  0  0
    5.5428    5.8806    2.0206 H   0  0  0  0  0
    3.2055    5.2429    5.5509 H   0  0  0  0  0
    2.5422    3.0029    4.7300 H   0  0  0  0  0
   -4.1627   -2.8945    1.2290 H   0  0  0  0  0
   -4.9749   -4.8148   -0.1018 H   0  0  0  0  0
   -3.9483   -2.7404   -3.7447 H   0  0  0  0  0
   -3.1392   -0.8120   -2.4172 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
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 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
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 23 24  2  0  0  0
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 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3561859

>  <PubChem CID>
26867573

>  <Formula>
C19H18BrFN2O3S

>  <Molecular Weight>
453.326000

>  <IUPAC Name>
(E)-1-[4-(4-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=C(C=C3)Br

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

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

>  <InChI Key>
ZGMSTCXHTQRBBA-XCVCLJGOSA-N

