
 CHEMBL3560082

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.6340    1.1145   -0.5323 C   0  0  0  0  0
   -0.7460    1.1400    0.1417 C   0  0  0  0  0
   -1.4500   -0.1771   -0.0567 N   0  0  0  0  0
   -0.5995   -1.3249    0.4450 C   0  0  0  0  0
    0.7879   -1.3064   -0.2192 C   0  0  0  0  0
    1.4290   -0.0056   -0.0202 N   0  0  0  0  0
    2.5777    0.0693    0.7427 C   0  0  0  0  0
    3.2249   -0.9153    1.0901 O   0  0  0  0  0
    3.0026    1.4238    1.1702 C   0  0  0  0  0
    4.3081    1.7193    1.2527 C   0  0  0  0  0
    4.8010    3.0395    1.6625 C   0  0  0  0  0
    5.8990    3.5923    0.9878 C   0  0  0  0  0
    6.3928    4.8481    1.3493 C   0  0  0  0  0
    5.7968    5.5445    2.3932 C   0  0  0  0  0
    4.7223    5.0057    3.0893 C   0  0  0  0  0
    4.2279    3.7501    2.7287 C   0  0  0  0  0
    6.2673    6.7504    2.7364 F   0  0  0  0  0
   -3.0502   -0.2254    0.5768 S   0  0  0  0  0
   -3.4935   -1.6008    0.4738 O   0  0  0  0  0
   -3.0094    0.4648    1.8495 O   0  0  0  0  0
   -3.9425    0.7637   -0.6355 C   0  0  0  0  0
   -5.4045    0.7920   -0.2715 C   0  0  0  0  0
   -5.9111    1.7933    0.5698 C   0  0  0  0  0
   -7.2641    1.8124    0.9118 C   0  0  0  0  0
   -8.1229    0.8316    0.4205 C   0  0  0  0  0
   -7.6298   -0.1716   -0.4110 C   0  0  0  0  0
   -6.2777   -0.1928   -0.7556 C   0  0  0  0  0
    0.5196    0.9583   -1.6122 H   0  0  0  0  0
    1.1414    2.0726   -0.4033 H   0  0  0  0  0
   -1.3338    1.9479   -0.3022 H   0  0  0  0  0
   -0.6242    1.3353    1.2135 H   0  0  0  0  0
   -0.4949   -1.2449    1.5336 H   0  0  0  0  0
   -1.0810   -2.2769    0.2005 H   0  0  0  0  0
    1.3993   -2.1206    0.1820 H   0  0  0  0  0
    0.6929   -1.4619   -1.3006 H   0  0  0  0  0
    2.2335    2.1341    1.4380 H   0  0  0  0  0
    5.0593    0.9813    0.9766 H   0  0  0  0  0
    6.3714    3.0546    0.1682 H   0  0  0  0  0
    7.2361    5.2846    0.8240 H   0  0  0  0  0
    4.2801    5.5613    3.9100 H   0  0  0  0  0
    3.4002    3.3308    3.2960 H   0  0  0  0  0
   -3.7912    0.3110   -1.6203 H   0  0  0  0  0
   -3.5312    1.7761   -0.6396 H   0  0  0  0  0
   -5.2551    2.5601    0.9774 H   0  0  0  0  0
   -7.6472    2.5882    1.5700 H   0  0  0  0  0
   -9.1749    0.8429    0.6935 H   0  0  0  0  0
   -8.2968   -0.9445   -0.7842 H   0  0  0  0  0
   -5.9089   -0.9950   -1.3927 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  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
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 26 27  2  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3560082

>  <PubChem CID>
9299233

>  <Formula>
C20H21FN2O3S

>  <Molecular Weight>
388.457000

>  <IUPAC Name>
(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1C(=O)C=CC2=CC=C(C=C2)F)S(=O)(=O)CC3=CC=CC=C3

>  <Isomeric SMILES>
C1CN(CCN1C(=O)/C=C/C2=CC=C(C=C2)F)S(=O)(=O)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C20H21FN2O3S/c21-19-9-6-17(7-10-19)8-11-20(24)22-12-14-23(15-13-22)27(25,26)16-18-4-2-1-3-5-18/h1-11H,12-16H2/b11-8+

>  <InChI Key>
ODILNOIZSYRGIC-DHZHZOJOSA-N

