
 AC1PI39M

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.2052    1.3261   -0.9741 C   0  0  0  0  0
   -0.9376    0.9798   -0.0063 C   0  0  0  0  0
   -1.4610   -0.3988   -0.2898 N   0  0  0  0  0
   -0.3873   -1.4417   -0.3268 C   0  0  0  0  0
    0.7368   -1.0258   -1.2957 C   0  0  0  0  0
    1.2489    0.2998   -0.9249 N   0  0  0  0  0
    2.2333    0.4589    0.0432 C   0  0  0  0  0
    2.2468    1.3929    0.8406 O   0  0  0  0  0
    3.3076   -0.5645    0.0544 C   0  0  0  0  0
    3.9740   -0.8073    1.1919 C   0  0  0  0  0
    5.1001   -1.7368    1.2354 C   0  0  0  0  0
    6.4049   -1.2429    1.1062 C   0  0  0  0  0
    7.4925   -2.1167    1.1459 C   0  0  0  0  0
    7.2702   -3.4784    1.3135 C   0  0  0  0  0
    5.9808   -3.9839    1.4402 C   0  0  0  0  0
    4.8905   -3.1118    1.3992 C   0  0  0  0  0
    8.3142   -4.3164    1.3549 F   0  0  0  0  0
   -2.8657   -0.8227    0.5769 S   0  0  0  0  0
   -3.8115    0.2663    0.4362 O   0  0  0  0  0
   -3.2238   -2.1805    0.2333 O   0  0  0  0  0
   -2.4584   -0.8175    2.3181 C   0  0  0  0  0
   -2.5492    0.1795    3.2734 C   0  0  0  0  0
   -2.0706   -0.2403    4.5474 C   0  0  0  0  0
   -1.6397   -1.5479    4.5274 C   0  0  0  0  0
   -1.8137   -2.2577    2.9808 S   0  0  0  0  0
   -0.1674    1.3697   -2.0045 H   0  0  0  0  0
    0.6234    2.3091   -0.7313 H   0  0  0  0  0
   -1.7366    1.7169   -0.1357 H   0  0  0  0  0
   -0.5772    1.0260    1.0269 H   0  0  0  0  0
    0.0321   -1.5707    0.6759 H   0  0  0  0  0
   -0.8023   -2.3955   -0.6666 H   0  0  0  0  0
    1.5256   -1.7813   -1.2861 H   0  0  0  0  0
    0.3526   -0.9569   -2.3202 H   0  0  0  0  0
    3.5687   -1.0401   -0.8823 H   0  0  0  0  0
    3.7324   -0.2941    2.1198 H   0  0  0  0  0
    6.5799   -0.1768    0.9769 H   0  0  0  0  0
    8.5072   -1.7439    1.0494 H   0  0  0  0  0
    5.8347   -5.0511    1.5728 H   0  0  0  0  0
    3.8844   -3.5102    1.5044 H   0  0  0  0  0
   -2.9403    1.1666    3.0543 H   0  0  0  0  0
   -2.0462    0.3832    5.4335 H   0  0  0  0  0
   -1.2335   -2.1239    5.3482 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  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 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 39  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 25  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
AC1PI39M

>  <PubChem CID>
8924480

>  <Formula>
C17H17FN2O3S2

>  <Molecular Weight>
380.452000

>  <IUPAC Name>
(E)-3-(4-fluorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one

>  <XlogP>
2.5

>  <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=CS3

>  <Isomeric SMILES>
C1CN(CCN1C(=O)/C=C/C2=CC=C(C=C2)F)S(=O)(=O)C3=CC=CS3

>  <InChI Std. ID>
InChI=1S/C17H17FN2O3S2/c18-15-6-3-14(4-7-15)5-8-16(21)19-9-11-20(12-10-19)25(22,23)17-2-1-13-24-17/h1-8,13H,9-12H2/b8-5+

>  <InChI Key>
HPVITGQPASWXNP-VMPITWQZSA-N

