
 CHEMBL3560404

 57 59  0  0  0  0  0  0  0  0999 V2000
    6.7961   10.5614    3.6683 C   0  0  0  0  0
    5.6322    9.6286    4.0667 C   0  0  0  0  0
    6.0282    8.9442    5.3948 C   0  0  0  0  0
    4.3755   10.4795    4.3526 C   0  0  0  0  0
    5.3471    8.6427    2.9177 C   0  0  0  0  0
    4.9342    9.1265    1.6585 C   0  0  0  0  0
    4.6576    8.2610    0.5956 C   0  0  0  0  0
    4.8201    6.8874    0.7669 C   0  0  0  0  0
    5.2143    6.3769    2.0027 C   0  0  0  0  0
    5.4753    7.2497    3.0655 C   0  0  0  0  0
    4.4412    5.7688   -0.5619 S   0  0  0  0  0
    4.0060    4.5223    0.0310 O   0  0  0  0  0
    3.6066    6.4687   -1.5146 O   0  0  0  0  0
    5.9651    5.5090   -1.2780 N   0  0  0  0  0
    6.0907    4.2524   -2.0810 C   0  0  0  0  0
    5.4672    4.3972   -3.4724 C   0  0  0  0  0
    5.9536    5.5774   -4.1989 N   0  0  0  0  0
    5.9945    6.8283   -3.4292 C   0  0  0  0  0
    6.5765    6.6531   -2.0154 C   0  0  0  0  0
    5.9719    5.5033   -5.5852 C   0  0  0  0  0
    5.9836    4.4400   -6.2010 O   0  0  0  0  0
    5.9416    6.7938   -6.3241 C   0  0  0  0  0
    6.4374    6.8759   -7.5684 C   0  0  0  0  0
    6.3593    8.0880   -8.3972 C   0  0  0  0  0
    6.2450    7.9468   -9.7886 C   0  0  0  0  0
    6.1611    9.0719  -10.6132 C   0  0  0  0  0
    6.2028   10.3399  -10.0485 C   0  0  0  0  0
    6.3380   10.5047   -8.6764 C   0  0  0  0  0
    6.4242    9.3801   -7.8517 C   0  0  0  0  0
    6.1155   11.4188  -10.8371 F   0  0  0  0  0
    6.5586   11.1659    2.7860 H   0  0  0  0  0
    7.7016    9.9870    3.4396 H   0  0  0  0  0
    7.0394   11.2581    4.4791 H   0  0  0  0  0
    6.9432    8.3504    5.2867 H   0  0  0  0  0
    5.2331    8.2840    5.7605 H   0  0  0  0  0
    6.2181    9.6859    6.1802 H   0  0  0  0  0
    4.0844   11.0932    3.4932 H   0  0  0  0  0
    4.5451   11.1655    5.1909 H   0  0  0  0  0
    3.5193    9.8445    4.6091 H   0  0  0  0  0
    4.8131   10.1954    1.4919 H   0  0  0  0  0
    4.3186    8.6691   -0.3533 H   0  0  0  0  0
    5.3126    5.3036    2.1527 H   0  0  0  0  0
    5.7746    6.8053    4.0115 H   0  0  0  0  0
    5.6514    3.4045   -1.5459 H   0  0  0  0  0
    7.1607    4.0280   -2.1783 H   0  0  0  0  0
    5.6605    3.4862   -4.0489 H   0  0  0  0  0
    4.3785    4.5017   -3.3951 H   0  0  0  0  0
    6.6094    7.5645   -3.9575 H   0  0  0  0  0
    4.9747    7.2229   -3.3982 H   0  0  0  0  0
    7.6531    6.4524   -2.0916 H   0  0  0  0  0
    6.4857    7.5828   -1.4483 H   0  0  0  0  0
    5.4291    7.6246   -5.8602 H   0  0  0  0  0
    6.8897    6.0005   -8.0323 H   0  0  0  0  0
    6.2046    6.9580  -10.2417 H   0  0  0  0  0
    6.0603    8.9650  -11.6884 H   0  0  0  0  0
    6.3769   11.5048   -8.2570 H   0  0  0  0  0
    6.5462    9.5299   -6.7823 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3560404

>  <PubChem CID>
71295891

>  <Formula>
C23H27FN2O3S

>  <Molecular Weight>
430.538000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C23H27FN2O3S/c1-23(2,3)19-7-11-21(12-8-19)30(28,29)26-16-14-25(15-17-26)22(27)13-6-18-4-9-20(24)10-5-18/h4-13H,14-17H2,1-3H3/b13-6+

>  <InChI Key>
MCDDCVIZHVUJPB-AWNIVKPZSA-N

