
 CHEMBL3561595

 45 47  0  0  0  0  0  0  0  0999 V2000
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   -0.6908    1.0810    0.1038 C   0  0  0  0  0
   -1.1666   -0.2881   -0.2879 N   0  0  0  0  0
   -0.0542   -1.2810   -0.4198 C   0  0  0  0  0
    1.0327   -0.7443   -1.3706 C   0  0  0  0  0
    1.5010    0.5688   -0.9060 N   0  0  0  0  0
    2.5152    0.7045    0.0348 C   0  0  0  0  0
    2.5454    1.6045    0.8693 O   0  0  0  0  0
    3.6018   -0.3032   -0.0290 C   0  0  0  0  0
    4.2865   -0.6090    1.0823 C   0  0  0  0  0
    5.3913   -1.5655    1.0531 C   0  0  0  0  0
    5.1645   -2.9432    1.1540 C   0  0  0  0  0
    6.2170   -3.8526    1.1117 C   0  0  0  0  0
    7.5169   -3.3788    0.9614 C   0  0  0  0  0
    7.7654   -2.0096    0.8557 C   0  0  0  0  0
    6.7030   -1.1022    0.9023 C   0  0  0  0  0
    8.8288   -4.4897    0.9005 Cl  0  0  0  0  0
    3.9142   -3.4123    1.2888 F   0  0  0  0  0
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   -3.5502    0.2214    0.4723 O   0  0  0  0  0
   -2.8759   -2.1625    0.0033 O   0  0  0  0  0
   -2.0361   -1.0229    2.2016 C   0  0  0  0  0
   -1.5240   -2.2475    2.6404 C   0  0  0  0  0
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   -1.8462    0.7428    5.1019 H   0  0  0  0  0
   -2.6072    0.9934    2.7582 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3561595

>  <PubChem CID>
73330411

>  <Formula>
C19H18ClFN2O3S

>  <Molecular Weight>
408.872000

>  <IUPAC Name>
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-chloro-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=C(C=C(C=C2)Cl)F)S(=O)(=O)C3=CC=CC=C3

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

>  <InChI Std. ID>
InChI=1S/C19H18ClFN2O3S/c20-16-8-6-15(18(21)14-16)7-9-19(24)22-10-12-23(13-11-22)27(25,26)17-4-2-1-3-5-17/h1-9,14H,10-13H2/b9-7+

>  <InChI Key>
JHWZJIMSODDXRY-VQHVLOKHSA-N

