
 CHEMBL3561698

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.5702    1.2721   -0.5062 C   0  0  0  0  0
   -0.7947    1.1254    0.1849 C   0  0  0  0  0
   -1.3823   -0.2232   -0.1241 N   0  0  0  0  0
   -0.4448   -1.3344    0.2688 C   0  0  0  0  0
    0.9179   -1.1452   -0.4215 C   0  0  0  0  0
    1.4612    0.1776   -0.1022 N   0  0  0  0  0
    2.5594    0.2586    0.7329 C   0  0  0  0  0
    3.2354   -0.7217    1.0381 O   0  0  0  0  0
    2.8941    1.5919    1.2948 C   0  0  0  0  0
    4.1562    1.8597    1.6646 C   0  0  0  0  0
    4.5754    3.1373    2.2557 C   0  0  0  0  0
    5.8364    3.6548    1.9246 C   0  0  0  0  0
    6.2781    4.8577    2.4816 C   0  0  0  0  0
    5.4638    5.5377    3.3782 C   0  0  0  0  0
    4.2196    5.0341    3.7350 C   0  0  0  0  0
    3.7777    3.8310    3.1793 C   0  0  0  0  0
    5.8869    6.6908    3.9117 F   0  0  0  0  0
   -2.9852   -0.3911    0.4300 S   0  0  0  0  0
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   -3.7557    0.7568    0.0058 O   0  0  0  0  0
   -3.5939   -1.7970   -0.4539 C   0  0  0  0  0
   -3.6299   -1.8227   -1.8510 C   0  0  0  0  0
   -4.1323   -2.9576   -2.5001 C   0  0  0  0  0
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    0.4453    1.1979   -1.5938 H   0  0  0  0  0
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    6.4828    3.1289    1.2247 H   0  0  0  0  0
    7.2503    5.2647    2.2228 H   0  0  0  0  0
    3.6051    5.5748    4.4475 H   0  0  0  0  0
    2.8125    3.4379    3.4886 H   0  0  0  0  0
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   -4.9871   -4.9232   -2.2819 H   0  0  0  0  0
   -4.0486   -2.8737    1.3770 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3561698

>  <PubChem CID>
26204394

>  <Formula>
C19H17Cl2FN2O3S

>  <Molecular Weight>
443.314000

>  <IUPAC Name>
(E)-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C19H17Cl2FN2O3S/c20-15-4-7-17(21)18(13-15)28(26,27)24-11-9-23(10-12-24)19(25)8-3-14-1-5-16(22)6-2-14/h1-8,13H,9-12H2/b8-3+

>  <InChI Key>
JIIQTZKOSQCMOH-FPYGCLRLSA-N

