
 AC1MAR9H

 48 50  0  0  0  0  0  0  0  0999 V2000
   13.4882    0.4223   -1.6683 C   0  0  0  0  0
   12.0033    0.2800   -1.5010 C   0  0  0  0  0
   11.3561    0.7885   -0.3671 C   0  0  0  0  0
    9.9713    0.6722   -0.2314 C   0  0  0  0  0
    9.2313    0.0323   -1.2298 C   0  0  0  0  0
    9.8605   -0.4517   -2.3795 C   0  0  0  0  0
   11.2450   -0.3328   -2.5083 C   0  0  0  0  0
    7.4600   -0.0835   -1.0807 S   0  0  0  0  0
    7.0285    0.9686   -0.1834 O   0  0  0  0  0
    6.9140   -0.1953   -2.4165 O   0  0  0  0  0
    7.2200   -1.5691   -0.2900 N   0  0  0  0  0
    7.6507   -1.6360    1.1403 C   0  0  0  0  0
    7.0937   -2.9127    1.8005 C   0  0  0  0  0
    7.5094   -4.0953    1.0329 N   0  0  0  0  0
    7.0334   -4.0507   -0.3528 C   0  0  0  0  0
    7.5777   -2.8014   -1.0678 C   0  0  0  0  0
    8.7105   -4.7544    1.2652 C   0  0  0  0  0
    9.3565   -5.3127    0.3832 O   0  0  0  0  0
    9.1899   -4.7529    2.6679 C   0  0  0  0  0
   10.5057   -4.7674    2.9219 C   0  0  0  0  0
   11.0005   -4.7510    4.2958 C   0  0  0  0  0
   11.1945   -5.9511    4.9907 C   0  0  0  0  0
   11.6382   -5.9281    6.3144 C   0  0  0  0  0
   11.8823   -4.7081    6.9351 C   0  0  0  0  0
   11.6942   -3.5089    6.2573 C   0  0  0  0  0
   11.2517   -3.5290    4.9337 C   0  0  0  0  0
   12.3029   -4.6871    8.2063 F   0  0  0  0  0
   13.9601    0.8022   -0.7562 H   0  0  0  0  0
   13.7087    1.1201   -2.4824 H   0  0  0  0  0
   13.9393   -0.5494   -1.8947 H   0  0  0  0  0
   11.9264    1.2891    0.4127 H   0  0  0  0  0
    9.4803    1.0890    0.6450 H   0  0  0  0  0
    9.2844   -0.9138   -3.1780 H   0  0  0  0  0
   11.7316   -0.7116   -3.4053 H   0  0  0  0  0
    7.2727   -0.7700    1.6917 H   0  0  0  0  0
    8.7447   -1.6418    1.1937 H   0  0  0  0  0
    7.4274   -2.9607    2.8391 H   0  0  0  0  0
    5.9975   -2.8924    1.8051 H   0  0  0  0  0
    7.3294   -4.9565   -0.8924 H   0  0  0  0  0
    5.9374   -4.0250   -0.3235 H   0  0  0  0  0
    8.6667   -2.8724   -1.1590 H   0  0  0  0  0
    7.1389   -2.7554   -2.0693 H   0  0  0  0  0
    8.4500   -4.7656    3.4580 H   0  0  0  0  0
   11.2484   -4.7788    2.1281 H   0  0  0  0  0
   11.0013   -6.9064    4.5071 H   0  0  0  0  0
   11.7925   -6.8513    6.8639 H   0  0  0  0  0
   11.8915   -2.5693    6.7633 H   0  0  0  0  0
   11.1047   -2.5897    4.4060 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
AC1MAR9H

>  <PubChem CID>
2634530

>  <Formula>
C20H21FN2O3S

>  <Molecular Weight>
388.457000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)C=CC3=CC=C(C=C3)F

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)/C=C/C3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C20H21FN2O3S/c1-16-2-9-19(10-3-16)27(25,26)23-14-12-22(13-15-23)20(24)11-6-17-4-7-18(21)8-5-17/h2-11H,12-15H2,1H3/b11-6+

>  <InChI Key>
WDDOFDFZFONIAT-IZZDOVSWSA-N

