
 CHEMBL3560763

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.6606    1.1758   -0.5864 C   0  0  0  0  0
   -0.6429    1.1106    0.2287 C   0  0  0  0  0
   -1.3146   -0.2119    0.0136 N   0  0  0  0  0
   -0.4183   -1.3655    0.3202 C   0  0  0  0  0
    0.8721   -1.2617   -0.5159 C   0  0  0  0  0
    1.5291    0.0327   -0.2814 N   0  0  0  0  0
    2.5876    0.2318    0.5919 C   0  0  0  0  0
    2.8210    1.3123    1.1276 O   0  0  0  0  0
    3.4616   -0.9403    0.8523 C   0  0  0  0  0
    4.1659   -1.0062    1.9915 C   0  0  0  0  0
    5.0324   -2.1469    2.2814 C   0  0  0  0  0
    4.5196   -3.2541    2.9704 C   0  0  0  0  0
    5.3383   -4.3522    3.2394 C   0  0  0  0  0
    6.6631   -4.3384    2.8182 C   0  0  0  0  0
    7.1855   -3.2477    2.1322 C   0  0  0  0  0
    6.3684   -2.1480    1.8610 C   0  0  0  0  0
    7.4474   -5.3926    3.0774 F   0  0  0  0  0
   -2.9299   -0.3407    0.5162 S   0  0  0  0  0
   -3.6494    0.8069    0.0045 O   0  0  0  0  0
   -3.3796   -1.6889    0.2420 O   0  0  0  0  0
   -2.8286   -0.1611    2.2833 C   0  0  0  0  0
   -2.9919    1.1052    2.8529 C   0  0  0  0  0
   -2.9245    1.2384    4.2364 C   0  0  0  0  0
   -2.7131    0.1228    5.0479 C   0  0  0  0  0
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   -2.6463   -1.2909    3.0884 C   0  0  0  0  0
   -3.1024    2.7923    4.9519 Cl  0  0  0  0  0
    0.4355    1.1331   -1.6585 H   0  0  0  0  0
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    1.5202   -2.1052   -0.2743 H   0  0  0  0  0
    0.6361   -1.3159   -1.5852 H   0  0  0  0  0
    3.5462   -1.7032    0.0897 H   0  0  0  0  0
    4.1151   -0.2258    2.7471 H   0  0  0  0  0
    3.4845   -3.2661    3.3036 H   0  0  0  0  0
    4.9539   -5.2146    3.7744 H   0  0  0  0  0
    8.2237   -3.2595    1.8152 H   0  0  0  0  0
    6.7795   -1.2950    1.3256 H   0  0  0  0  0
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   -2.6622    0.2331    6.1286 H   0  0  0  0  0
   -2.4331   -2.0139    5.1098 H   0  0  0  0  0
   -2.5614   -2.2817    2.6468 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
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  5  6  1  0  0  0
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  6  7  1  0  0  0
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  9 10  2  0  0  0
  9 36  1  0  0  0
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 15 16  2  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>
CHEMBL3560763

>  <PubChem CID>
26204807

>  <Formula>
C19H18ClFN2O3S

>  <Molecular Weight>
408.872000

>  <IUPAC Name>
(E)-1-[4-(3-chlorophenyl)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=C3)Cl

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

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

>  <InChI Key>
AVVCGMNDLJSEIR-RMKNXTFCSA-N

