
 AC1P5TC7

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.5823    0.9267   -0.6831 C   0  0  0  0  0
   -0.8871    0.9034   -0.2177 C   0  0  0  0  0
   -1.4879   -0.4616   -0.4111 N   0  0  0  0  0
   -0.6579   -1.5171    0.2856 C   0  0  0  0  0
    0.7954   -1.4603   -0.2044 C   0  0  0  0  0
    1.3541   -0.1192   -0.0055 N   0  0  0  0  0
    2.2685    0.0754    1.0157 C   0  0  0  0  0
    2.6324   -0.8455    1.7501 O   0  0  0  0  0
    2.8285    1.4641    1.2387 C   0  0  0  0  0
    1.9849    2.2270    2.2531 C   0  0  0  0  0
    2.5495    3.6001    2.5232 C   0  0  0  0  0
    2.1299    4.7053    1.7675 C   0  0  0  0  0
    2.6713    5.9689    2.0086 C   0  0  0  0  0
    3.6327    6.1264    2.9997 C   0  0  0  0  0
    4.0650    5.0435    3.7549 C   0  0  0  0  0
    3.5254    3.7789    3.5160 C   0  0  0  0  0
    4.1517    7.3399    3.2278 F   0  0  0  0  0
   -3.1449   -0.5659    0.0368 S   0  0  0  0  0
   -3.5625   -1.9269   -0.2361 O   0  0  0  0  0
   -3.2305   -0.0353    1.3817 O   0  0  0  0  0
   -3.9966    0.5119   -1.0183 C   0  0  0  0  0
   -4.2133    0.1656   -2.2962 C   0  0  0  0  0
   -4.9649    1.0002   -3.2431 C   0  0  0  0  0
   -5.7700    0.3751   -4.2046 C   0  0  0  0  0
   -6.4894    1.1322   -5.1333 C   0  0  0  0  0
   -6.4028    2.5223   -5.1173 C   0  0  0  0  0
   -5.5936    3.1557   -4.1771 C   0  0  0  0  0
   -4.8741    2.3990   -3.2480 C   0  0  0  0  0
    0.6386    0.7235   -1.7592 H   0  0  0  0  0
    1.0011    1.9193   -0.5121 H   0  0  0  0  0
   -1.4467    1.6392   -0.8035 H   0  0  0  0  0
   -0.9394    1.1798    0.8413 H   0  0  0  0  0
   -0.6940   -1.3518    1.3690 H   0  0  0  0  0
   -1.0602   -2.5103    0.0622 H   0  0  0  0  0
    1.3934   -2.2213    0.3066 H   0  0  0  0  0
    0.8407   -1.6740   -1.2791 H   0  0  0  0  0
    2.9279    2.0009    0.2901 H   0  0  0  0  0
    3.8553    1.3452    1.6095 H   0  0  0  0  0
    1.9236    1.6660    3.1949 H   0  0  0  0  0
    0.9487    2.3227    1.9089 H   0  0  0  0  0
    1.3795    4.5906    0.9894 H   0  0  0  0  0
    2.3515    6.8306    1.4317 H   0  0  0  0  0
    4.8182    5.1895    4.5224 H   0  0  0  0  0
    3.8701    2.9333    4.1083 H   0  0  0  0  0
   -4.3567    1.4291   -0.5768 H   0  0  0  0  0
   -3.8685   -0.7963   -2.6734 H   0  0  0  0  0
   -5.8566   -0.7094   -4.2327 H   0  0  0  0  0
   -7.1185    0.6353   -5.8676 H   0  0  0  0  0
   -6.9633    3.1111   -5.8390 H   0  0  0  0  0
   -5.5200    4.2402   -4.1680 H   0  0  0  0  0
   -4.2398    2.9200   -2.5362 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  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 44  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 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
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
AC1P5TC7

>  <PubChem CID>
8381950

>  <Formula>
C21H23FN2O3S

>  <Molecular Weight>
402.484000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1C(=O)CCC2=CC=C(C=C2)F)S(=O)(=O)C=CC3=CC=CC=C3

>  <Isomeric SMILES>
C1CN(CCN1C(=O)CCC2=CC=C(C=C2)F)S(=O)(=O)/C=C/C3=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/h1-7,9-10,12,17H,8,11,13-16H2/b17-12+

>  <InChI Key>
MWBYPHPGPXKCDV-SFQUDFHCSA-N

