
 CHEMBL3561833

 54 56  0  0  0  0  0  0  0  0999 V2000
   15.9390   -0.4229   -0.7830 C   0  0  0  0  0
   15.9859    0.4434   -2.0340 C   0  0  0  0  0
   15.2697    1.7874   -1.8639 C   0  0  0  0  0
   13.7810    1.6736   -1.6290 C   0  0  0  0  0
   12.9452    1.0966   -2.5973 C   0  0  0  0  0
   11.5690    0.9988   -2.3825 C   0  0  0  0  0
   11.0225    1.4731   -1.1879 C   0  0  0  0  0
   11.8364    2.0811   -0.2284 C   0  0  0  0  0
   13.2122    2.1729   -0.4480 C   0  0  0  0  0
    9.2624    1.3995   -0.9311 S   0  0  0  0  0
    8.9193    2.4309    0.0260 O   0  0  0  0  0
    8.6300    1.3513   -2.2326 O   0  0  0  0  0
    9.0246   -0.1038   -0.1758 N   0  0  0  0  0
    9.5725   -0.2486    1.2071 C   0  0  0  0  0
    8.9936   -1.5115    1.8758 C   0  0  0  0  0
    9.2554   -2.6918    1.0384 N   0  0  0  0  0
    8.6860   -2.5622   -0.3056 C   0  0  0  0  0
    9.2492   -1.3213   -1.0203 C   0  0  0  0  0
   10.3997   -3.4664    1.1760 C   0  0  0  0  0
   10.9662   -4.0149    0.2335 O   0  0  0  0  0
   10.8990   -3.6271    2.5637 C   0  0  0  0  0
   12.2043   -3.8317    2.7900 C   0  0  0  0  0
   12.7080   -4.0155    4.1496 C   0  0  0  0  0
   12.7959   -5.3022    4.6956 C   0  0  0  0  0
   13.2553   -5.4780    6.0023 C   0  0  0  0  0
   13.6215   -4.3683    6.7554 C   0  0  0  0  0
   13.5378   -3.0848    6.2273 C   0  0  0  0  0
   13.0789   -2.9063    4.9207 C   0  0  0  0  0
   14.0602   -4.5375    8.0094 F   0  0  0  0  0
   16.4863   -1.3558   -0.9525 H   0  0  0  0  0
   14.9116   -0.6847   -0.5126 H   0  0  0  0  0
   16.4000    0.0907    0.0665 H   0  0  0  0  0
   15.5641   -0.1161   -2.8766 H   0  0  0  0  0
   17.0363    0.6386   -2.2822 H   0  0  0  0  0
   15.4248    2.3950   -2.7647 H   0  0  0  0  0
   15.7399    2.3423   -1.0420 H   0  0  0  0  0
   13.3621    0.7281   -3.5327 H   0  0  0  0  0
   10.9352    0.5628   -3.1513 H   0  0  0  0  0
   11.4101    2.4939    0.6830 H   0  0  0  0  0
   13.8382    2.6477    0.3052 H   0  0  0  0  0
    9.3031    0.6197    1.8163 H   0  0  0  0  0
   10.6645   -0.3246    1.1612 H   0  0  0  0  0
    9.4207   -1.6164    2.8755 H   0  0  0  0  0
    7.9062   -1.4206    1.9843 H   0  0  0  0  0
    8.8833   -3.4629   -0.8962 H   0  0  0  0  0
    7.5993   -2.4724   -0.1912 H   0  0  0  0  0
   10.3214   -1.4496   -1.2019 H   0  0  0  0  0
    8.7352   -1.2140   -1.9805 H   0  0  0  0  0
   10.1721   -3.6155    3.3657 H   0  0  0  0  0
   12.9307   -3.8749    1.9830 H   0  0  0  0  0
   12.5073   -6.1716    4.1085 H   0  0  0  0  0
   13.3286   -6.4702    6.4359 H   0  0  0  0  0
   13.8298   -2.2345    6.8352 H   0  0  0  0  0
   13.0150   -1.9014    4.5106 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 53  1  0  0  0
 28 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3561833

>  <PubChem CID>
71295875

>  <Formula>
C22H25FN2O3S

>  <Molecular Weight>
416.511000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)C=CC3=CC=C(C=C3)F

>  <Isomeric SMILES>
CCCC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)/C=C/C3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C22H25FN2O3S/c1-2-3-18-6-11-21(12-7-18)29(27,28)25-16-14-24(15-17-25)22(26)13-8-19-4-9-20(23)10-5-19/h4-13H,2-3,14-17H2,1H3/b13-8+

>  <InChI Key>
AFSUXCCZDXSNBH-MDWZMJQESA-N

