
 CHEMBL3560820

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.6152    1.1265   -0.4948 C   0  0  0  0  0
   -0.7770    1.1549    0.1500 C   0  0  0  0  0
   -1.4644   -0.1660   -0.0636 N   0  0  0  0  0
   -0.6399   -1.2984    0.4966 C   0  0  0  0  0
    0.7714   -1.2918   -0.1220 C   0  0  0  0  0
    1.4035    0.0183    0.0546 N   0  0  0  0  0
    2.5705    0.1158    0.7852 C   0  0  0  0  0
    3.2373   -0.8552    1.1311 O   0  0  0  0  0
    2.9832    1.4824    1.1845 C   0  0  0  0  0
    4.2830    1.8078    1.2229 C   0  0  0  0  0
    4.7559    3.1439    1.6045 C   0  0  0  0  0
    5.8282    3.7103    0.9006 C   0  0  0  0  0
    6.3037    4.9801    1.2370 C   0  0  0  0  0
    5.7149    5.6776    2.2844 C   0  0  0  0  0
    4.6649    5.1268    3.0078 C   0  0  0  0  0
    4.1892    3.8572    2.6726 C   0  0  0  0  0
    6.1688    6.8962    2.6043 F   0  0  0  0  0
   -3.1022   -0.2020    0.4089 S   0  0  0  0  0
   -3.5512   -1.5758    0.3385 O   0  0  0  0  0
   -3.2228    0.5717    1.6252 O   0  0  0  0  0
   -3.8637    0.6935   -0.9339 C   0  0  0  0  0
   -5.3741    0.7320   -0.7642 C   0  0  0  0  0
   -6.0151    1.4727   -1.9114 C   0  0  0  0  0
   -6.3824    0.7885   -3.0779 C   0  0  0  0  0
   -6.9398    1.4784   -4.1553 C   0  0  0  0  0
   -7.1306    2.8566   -4.0784 C   0  0  0  0  0
   -6.7649    3.5467   -2.9240 C   0  0  0  0  0
   -6.2077    2.8590   -1.8447 C   0  0  0  0  0
    0.5234    0.9499   -1.5737 H   0  0  0  0  0
    1.1134    2.0904   -0.3728 H   0  0  0  0  0
   -1.3550    1.9630   -0.3053 H   0  0  0  0  0
   -0.6822    1.3505    1.2254 H   0  0  0  0  0
   -0.5738   -1.1920    1.5859 H   0  0  0  0  0
   -1.1121   -2.2566    0.2601 H   0  0  0  0  0
    1.3731   -2.0900    0.3238 H   0  0  0  0  0
    0.7110   -1.4807   -1.2007 H   0  0  0  0  0
    2.2062    2.1782    1.4681 H   0  0  0  0  0
    5.0418    1.0839    0.9308 H   0  0  0  0  0
    6.2947    3.1723    0.0780 H   0  0  0  0  0
    7.1276    5.4267    0.6898 H   0  0  0  0  0
    4.2276    5.6839    3.8301 H   0  0  0  0  0
    3.3811    3.4295    3.2613 H   0  0  0  0  0
   -3.5836    0.1831   -1.8614 H   0  0  0  0  0
   -3.4528    1.7069   -0.9458 H   0  0  0  0  0
   -5.6436    1.2152    0.1834 H   0  0  0  0  0
   -5.7864   -0.2831   -0.7070 H   0  0  0  0  0
   -6.2374   -0.2871   -3.1551 H   0  0  0  0  0
   -7.2254    0.9398   -5.0553 H   0  0  0  0  0
   -7.5661    3.3926   -4.9176 H   0  0  0  0  0
   -6.9151    4.6215   -2.8643 H   0  0  0  0  0
   -5.9265    3.4131   -0.9518 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
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  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 37  1  0  0  0
 10 11  1  0  0  0
 10 38  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
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 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 18 21  1  0  0  0
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 18 19  2  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
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 26 27  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3560820

>  <PubChem CID>
71295884

>  <Formula>
C21H23FN2O3S

>  <Molecular Weight>
402.484000

>  <IUPAC Name>
(E)-3-(4-fluorophenyl)-1-[4-(2-phenylethylsulfonyl)piperazin-1-yl]prop-2-en-1-one

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1C(=O)C=CC2=CC=C(C=C2)F)S(=O)(=O)CCC3=CC=CC=C3

>  <Isomeric SMILES>
C1CN(CCN1C(=O)/C=C/C2=CC=C(C=C2)F)S(=O)(=O)CCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H23FN2O3S/c22-20-9-6-19(7-10-20)8-11-21(25)23-13-15-24(16-14-23)28(26,27)17-12-18-4-2-1-3-5-18/h1-11H,12-17H2/b11-8+

>  <InChI Key>
QXRSOWPNQDNQCR-DHZHZOJOSA-N

