
 AC1MAF8U

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.6525    1.2296   -0.6569 C   0  0  0  0  0
   -0.6314    1.1069    0.1790 C   0  0  0  0  0
   -1.2770   -0.2286   -0.0532 N   0  0  0  0  0
   -0.3393   -1.3697    0.1769 C   0  0  0  0  0
    0.9249   -1.1966   -0.6868 C   0  0  0  0  0
    1.5544    0.1010   -0.4061 N   0  0  0  0  0
    2.5287    0.2583    0.5706 C   0  0  0  0  0
    2.6345    1.2629    1.2666 O   0  0  0  0  0
    3.4878   -0.8656    0.7032 C   0  0  0  0  0
    4.1363   -1.0799    1.8562 C   0  0  0  0  0
    5.1013   -2.1717    1.9717 C   0  0  0  0  0
    4.6789   -3.4471    2.3693 C   0  0  0  0  0
    5.5965   -4.4973    2.4416 C   0  0  0  0  0
    6.9286   -4.2680    2.1158 C   0  0  0  0  0
    7.3623   -3.0078    1.7202 C   0  0  0  0  0
    6.4468   -1.9562    1.6468 C   0  0  0  0  0
    7.8062   -5.2776    2.1806 F   0  0  0  0  0
   -2.8557   -0.4144    0.5525 S   0  0  0  0  0
   -3.6343    0.7291    0.1280 O   0  0  0  0  0
   -3.2905   -1.7658    0.2663 O   0  0  0  0  0
   -2.6317   -0.2845    2.3121 C   0  0  0  0  0
   -2.3699   -1.4329    3.0691 C   0  0  0  0  0
   -2.1673   -1.3183    4.4455 C   0  0  0  0  0
   -2.2452   -0.0663    5.0569 C   0  0  0  0  0
   -2.5429    1.0594    4.2940 C   0  0  0  0  0
   -2.7489    0.9649    2.9252 C   0  0  0  0  0
   -2.6248    2.2556    4.8898 F   0  0  0  0  0
    0.4099    1.2176   -1.7258 H   0  0  0  0  0
    1.1545    2.1787   -0.4408 H   0  0  0  0  0
   -1.3158    1.9100   -0.1118 H   0  0  0  0  0
   -0.3868    1.2138    1.2409 H   0  0  0  0  0
   -0.0602   -1.4074    1.2355 H   0  0  0  0  0
   -0.8175   -2.3151   -0.0975 H   0  0  0  0  0
    1.6037   -2.0305   -0.4963 H   0  0  0  0  0
    0.6650   -1.2106   -1.7514 H   0  0  0  0  0
    3.6762   -1.4692   -0.1759 H   0  0  0  0  0
    3.9807   -0.4584    2.7341 H   0  0  0  0  0
    3.6376   -3.6310    2.6224 H   0  0  0  0  0
    5.2826   -5.4904    2.7471 H   0  0  0  0  0
    8.4069   -2.8527    1.4698 H   0  0  0  0  0
    6.7873   -0.9718    1.3327 H   0  0  0  0  0
   -2.3190   -2.4114    2.5958 H   0  0  0  0  0
   -1.9510   -2.2016    5.0417 H   0  0  0  0  0
   -2.0840    0.0402    6.1256 H   0  0  0  0  0
   -2.9849    1.8598    2.3569 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  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 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 41  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 26  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
AC1MAF8U

>  <PubChem CID>
2678641

>  <Formula>
C19H18F2N2O3S

>  <Molecular Weight>
392.421000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C19H18F2N2O3S/c20-16-7-4-15(5-8-16)6-9-19(24)22-10-12-23(13-11-22)27(25,26)18-3-1-2-17(21)14-18/h1-9,14H,10-13H2/b9-6+

>  <InChI Key>
APGBRUIDDPGRHH-RMKNXTFCSA-N

