
 AC1MBBM0

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.6455    1.2298   -0.5988 C   0  0  0  0  0
   -0.6750    1.2009    0.1882 C   0  0  0  0  0
   -1.3533   -0.1259    0.0090 N   0  0  0  0  0
   -0.4669   -1.2714    0.3721 C   0  0  0  0  0
    0.8297   -1.2046   -0.4575 C   0  0  0  0  0
    1.4969    0.0898   -0.2481 N   0  0  0  0  0
    2.4663    0.2743    0.7296 C   0  0  0  0  0
    2.6068    1.3112    1.3691 O   0  0  0  0  0
    3.3754   -0.8812    0.9258 C   0  0  0  0  0
    3.9236   -1.1471    2.1203 C   0  0  0  0  0
    4.8139   -2.2960    2.3432 C   0  0  0  0  0
    4.6098   -3.5274    1.6972 C   0  0  0  0  0
    5.4674   -4.6046    1.9290 C   0  0  0  0  0
    6.5212   -4.4590    2.8205 C   0  0  0  0  0
    6.7273   -3.2597    3.4912 C   0  0  0  0  0
    5.8702   -2.1799    3.2577 C   0  0  0  0  0
    7.3459   -5.4910    3.0397 F   0  0  0  0  0
   -2.9697   -0.2233    0.5264 S   0  0  0  0  0
   -3.6828    0.9044   -0.0371 O   0  0  0  0  0
   -3.4277   -1.5792    0.3133 O   0  0  0  0  0
   -2.8517    0.0400    2.2816 C   0  0  0  0  0
   -2.6630   -1.0504    3.1358 C   0  0  0  0  0
   -2.5447   -0.8454    4.5186 C   0  0  0  0  0
   -2.3282   -1.9169    5.3991 C   0  0  0  0  0
   -2.2030   -1.6965    6.7717 C   0  0  0  0  0
   -2.2952   -0.4046    7.2813 C   0  0  0  0  0
   -2.5147    0.6715    6.4206 C   0  0  0  0  0
   -2.6418    0.4687    5.0381 C   0  0  0  0  0
   -2.8675    1.5444    4.1645 C   0  0  0  0  0
   -2.9811    1.3332    2.7909 C   0  0  0  0  0
    0.4434    1.1614   -1.6744 H   0  0  0  0  0
    1.1726    2.1728   -0.4193 H   0  0  0  0  0
   -1.3186    2.0057   -0.1805 H   0  0  0  0  0
   -0.4706    1.3662    1.2512 H   0  0  0  0  0
   -0.2272   -1.2279    1.4403 H   0  0  0  0  0
   -0.9640   -2.2224    0.1587 H   0  0  0  0  0
    1.4709   -2.0452   -0.1832 H   0  0  0  0  0
    0.6048   -1.2882   -1.5271 H   0  0  0  0  0
    3.5938   -1.4731    0.0457 H   0  0  0  0  0
    3.7296   -0.5003    2.9739 H   0  0  0  0  0
    3.7795   -3.6668    1.0098 H   0  0  0  0  0
    5.3172   -5.5525    1.4224 H   0  0  0  0  0
    7.5540   -3.1713    4.1889 H   0  0  0  0  0
    6.0443   -1.2446    3.7861 H   0  0  0  0  0
   -2.6018   -2.0565    2.7258 H   0  0  0  0  0
   -2.2545   -2.9350    5.0230 H   0  0  0  0  0
   -2.0346   -2.5345    7.4433 H   0  0  0  0  0
   -2.1987   -0.2328    8.3504 H   0  0  0  0  0
   -2.5860    1.6730    6.8394 H   0  0  0  0  0
   -2.9569    2.5580    4.5506 H   0  0  0  0  0
   -3.1616    2.1785    2.1303 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  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 39  1  0  0  0
 10 11  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 30  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 50  1  0  0  0
 30 51  1  0  0  0
M  END

>  <Chemical Name>
AC1MBBM0

>  <PubChem CID>
2673966

>  <Formula>
C23H21FN2O3S

>  <Molecular Weight>
424.490000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1C(=O)C=CC2=CC=C(C=C2)F)S(=O)(=O)C3=CC4=CC=CC=C4C=C3

>  <Isomeric SMILES>
C1CN(CCN1C(=O)/C=C/C2=CC=C(C=C2)F)S(=O)(=O)C3=CC4=CC=CC=C4C=C3

>  <InChI Std. ID>
InChI=1S/C23H21FN2O3S/c24-21-9-5-18(6-10-21)7-12-23(27)25-13-15-26(16-14-25)30(28,29)22-11-8-19-3-1-2-4-20(19)17-22/h1-12,17H,13-16H2/b12-7+

>  <InChI Key>
NZZOLBWQWKUQME-KPKJPENVSA-N

