
 AC1MADJ6

 54 56  0  0  0  0  0  0  0  0999 V2000
    5.7060    6.4937    6.1279 C   0  0  0  0  0
    6.2334    7.4264    5.0335 C   0  0  0  0  0
    7.7565    7.5555    5.1176 C   0  0  0  0  0
    5.7927    6.9761    3.6504 C   0  0  0  0  0
    5.0112    7.8283    2.8502 C   0  0  0  0  0
    4.5899    7.4313    1.5775 C   0  0  0  0  0
    4.9543    6.1728    1.1006 C   0  0  0  0  0
    5.7289    5.3102    1.8805 C   0  0  0  0  0
    6.1483    5.7144    3.1474 C   0  0  0  0  0
    4.4221    5.6136   -0.4997 S   0  0  0  0  0
    3.8055    4.3211   -0.3049 O   0  0  0  0  0
    3.7230    6.6997   -1.1540 O   0  0  0  0  0
    5.9155    5.4002   -1.2784 N   0  0  0  0  0
    6.0864    4.1776   -2.1065 C   0  0  0  0  0
    5.4856    4.3624   -3.4992 C   0  0  0  0  0
    5.9878    5.5682   -4.1753 N   0  0  0  0  0
    5.9504    6.7964   -3.3581 C   0  0  0  0  0
    6.5075    6.5953   -1.9347 C   0  0  0  0  0
    5.9422    5.5438   -5.5656 C   0  0  0  0  0
    5.7525    4.5141   -6.2102 O   0  0  0  0  0
    6.0958    6.8391   -6.2752 C   0  0  0  0  0
    5.4528    7.0199   -7.4396 C   0  0  0  0  0
    5.4348    8.2848   -8.1877 C   0  0  0  0  0
    6.4880    9.2111   -8.1474 C   0  0  0  0  0
    6.4011   10.4146   -8.8521 C   0  0  0  0  0
    5.2701   10.6858   -9.6112 C   0  0  0  0  0
    4.2281    9.7719   -9.6891 C   0  0  0  0  0
    4.3130    8.5703   -8.9823 C   0  0  0  0  0
    5.1850   11.8438  -10.2783 F   0  0  0  0  0
    4.6143    6.4137    6.0812 H   0  0  0  0  0
    5.9723    6.8747    7.1199 H   0  0  0  0  0
    6.1184    5.4826    6.0410 H   0  0  0  0  0
    5.8118    8.4213    5.2286 H   0  0  0  0  0
    8.2580    6.5918    4.9763 H   0  0  0  0  0
    8.0570    7.9460    6.0959 H   0  0  0  0  0
    8.1335    8.2427    4.3519 H   0  0  0  0  0
    4.7178    8.8097    3.2188 H   0  0  0  0  0
    3.9765    8.1004    0.9791 H   0  0  0  0  0
    6.0017    4.3252    1.5085 H   0  0  0  0  0
    6.7505    5.0312    3.7425 H   0  0  0  0  0
    5.6609    3.3012   -1.6085 H   0  0  0  0  0
    7.1631    3.9822   -2.1915 H   0  0  0  0  0
    5.6989    3.4708   -4.0986 H   0  0  0  0  0
    4.3950    4.4621   -3.4379 H   0  0  0  0  0
    6.5290    7.5933   -3.8286 H   0  0  0  0  0
    4.9068    7.1268   -3.3366 H   0  0  0  0  0
    7.5929    6.4428   -1.9858 H   0  0  0  0  0
    6.3510    7.4936   -1.3283 H   0  0  0  0  0
    6.7035    7.6102   -5.8316 H   0  0  0  0  0
    4.8441    6.2138   -7.8489 H   0  0  0  0  0
    7.3883    9.0112   -7.5728 H   0  0  0  0  0
    7.2079   11.1393   -8.8129 H   0  0  0  0  0
    3.3554    9.9992  -10.2926 H   0  0  0  0  0
    3.4859    7.8655   -9.0444 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  4  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3 34  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
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 28 54  1  0  0  0
M  END

>  <Chemical Name>
AC1MADJ6

>  <PubChem CID>
2677523

>  <Formula>
C22H25FN2O3S

>  <Molecular Weight>
416.511000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

>  <Isomeric SMILES>
CC(C)C1=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/c1-17(2)19-6-10-21(11-7-19)29(27,28)25-15-13-24(14-16-25)22(26)12-5-18-3-8-20(23)9-4-18/h3-12,17H,13-16H2,1-2H3/b12-5+

>  <InChI Key>
AHIUYDSHAQAYPD-LFYBBSHMSA-N

