
 AC1MBC9K

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.5626    1.0915   -0.4104 C   0  0  0  0  0
   -0.8901    1.0633    0.0794 C   0  0  0  0  0
   -1.5090   -0.2790   -0.1848 N   0  0  0  0  0
   -0.6933   -1.3766    0.4529 C   0  0  0  0  0
    0.7691   -1.3228   -0.0187 C   0  0  0  0  0
    1.3437    0.0075    0.1966 N   0  0  0  0  0
    2.6264    0.1148    0.6994 C   0  0  0  0  0
    3.3653   -0.8483    0.8819 O   0  0  0  0  0
    3.0642    1.4781    1.0901 C   0  0  0  0  0
    4.3648    1.8081    1.0776 C   0  0  0  0  0
    4.8554    3.1349    1.4711 C   0  0  0  0  0
    5.9241    3.7016    0.7614 C   0  0  0  0  0
    6.4185    4.9611    1.1105 C   0  0  0  0  0
    5.8528    5.6488    2.1767 C   0  0  0  0  0
    4.8079    5.0978    2.9069 C   0  0  0  0  0
    4.3139    3.8383    2.5592 C   0  0  0  0  0
    6.3243    6.8575    2.5087 F   0  0  0  0  0
   -3.1692   -0.3721    0.2529 S   0  0  0  0  0
   -3.6021   -1.7219   -0.0400 O   0  0  0  0  0
   -3.2581    0.1433    1.6054 O   0  0  0  0  0
   -3.9917    0.7320   -0.8010 C   0  0  0  0  0
   -4.2045    0.3921   -2.0813 C   0  0  0  0  0
   -4.9116    1.2461   -3.0447 C   0  0  0  0  0
   -5.7163    0.6419   -4.0198 C   0  0  0  0  0
   -6.3840    1.4159   -4.9727 C   0  0  0  0  0
   -6.2451    2.8018   -4.9674 C   0  0  0  0  0
   -5.4365    3.4139   -4.0124 C   0  0  0  0  0
   -4.7691    2.6402   -3.0586 C   0  0  0  0  0
    0.5955    0.9341   -1.4959 H   0  0  0  0  0
    1.0014    2.0735   -0.2245 H   0  0  0  0  0
   -1.4499    1.8407   -0.4495 H   0  0  0  0  0
   -0.9144    1.2781    1.1541 H   0  0  0  0  0
   -0.7315   -1.2663    1.5435 H   0  0  0  0  0
   -1.1076   -2.3525    0.1809 H   0  0  0  0  0
    1.3490   -2.0892    0.5061 H   0  0  0  0  0
    0.8326   -1.5336   -1.0930 H   0  0  0  0  0
    2.3047    2.1676    1.4290 H   0  0  0  0  0
    5.1110    1.0911    0.7395 H   0  0  0  0  0
    6.3741    3.1715   -0.0755 H   0  0  0  0  0
    7.2399    5.4070    0.5588 H   0  0  0  0  0
    4.3891    5.6464    3.7445 H   0  0  0  0  0
    3.5113    3.4107    3.1554 H   0  0  0  0  0
   -4.3256    1.6604   -0.3626 H   0  0  0  0  0
   -3.8817   -0.5797   -2.4532 H   0  0  0  0  0
   -5.8406   -0.4390   -4.0417 H   0  0  0  0  0
   -7.0118    0.9353   -5.7188 H   0  0  0  0  0
   -6.7634    3.4038   -5.7094 H   0  0  0  0  0
   -5.3211    4.4948   -4.0125 H   0  0  0  0  0
   -4.1315    3.1437   -2.3372 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
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 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
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
AC1MBC9K

>  <PubChem CID>
2674674

>  <Formula>
C21H21FN2O3S

>  <Molecular Weight>
400.468000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C21H21FN2O3S/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/h1-12,17H,13-16H2/b11-8+,17-12+

>  <InChI Key>
QNZBNOFPZQVELT-OENGIGCFSA-N

