
 CHEMBL3561739

 48 50  0  0  0  0  0  0  0  0999 V2000
    1.0881    0.9979   -0.5711 C   0  0  0  0  0
   -0.4468    1.0603   -0.7343 C   0  0  0  0  0
   -1.0985   -0.2462   -0.8927 N   0  0  0  0  0
   -0.5084   -1.3751   -0.1639 C   0  0  0  0  0
    1.0232   -1.3281   -0.0701 C   0  0  0  0  0
    1.5777   -0.0375    0.3721 N   0  0  0  0  0
    1.2444    0.3346    1.7552 C   0  0  0  0  0
    1.6358   -0.6933    2.8037 C   0  0  0  0  0
    2.9725   -1.0882    3.0445 C   0  0  0  0  0
    3.2201   -2.0683    4.0301 C   0  0  0  0  0
    2.1798   -2.6151    4.7708 C   0  0  0  0  0
    0.8714   -2.2178    4.5562 C   0  0  0  0  0
    0.6008   -1.2645    3.5781 C   0  0  0  0  0
    2.4458   -3.5349    5.7064 F   0  0  0  0  0
    4.1710   -0.5491    2.2898 C   0  0  0  0  0
    5.2449   -0.3756    3.1187 F   0  0  0  0  0
    4.6005   -1.4038    1.3208 F   0  0  0  0  0
    3.9973    0.6618    1.6972 F   0  0  0  0  0
   -2.4053   -0.2349   -1.3651 C   0  0  0  0  0
   -2.9220    0.7523   -1.8885 O   0  0  0  0  0
   -3.2015   -1.4815   -1.1850 C   0  0  0  0  0
   -4.2548   -1.7373   -1.9765 C   0  0  0  0  0
   -5.0936   -2.9381   -1.8475 C   0  0  0  0  0
   -5.4091   -3.5048   -0.6035 C   0  0  0  0  0
   -6.2297   -4.6341   -0.5204 C   0  0  0  0  0
   -6.7509   -5.1961   -1.6827 C   0  0  0  0  0
   -6.4615   -4.6379   -2.9252 C   0  0  0  0  0
   -5.6392   -3.5093   -3.0049 C   0  0  0  0  0
   -7.8665   -6.7176   -1.5713 Br  0  0  0  0  0
    1.5311    0.7943   -1.5550 H   0  0  0  0  0
    1.4673    1.9854   -0.2795 H   0  0  0  0  0
   -0.6927    1.6981   -1.5908 H   0  0  0  0  0
   -0.8997    1.5325    0.1467 H   0  0  0  0  0
   -0.9554   -1.3845    0.8363 H   0  0  0  0  0
   -0.7867   -2.3083   -0.6642 H   0  0  0  0  0
    1.3806   -2.1492    0.5611 H   0  0  0  0  0
    1.4353   -1.5432   -1.0659 H   0  0  0  0  0
    0.1738    0.5482    1.8576 H   0  0  0  0  0
    1.7483    1.2740    2.0170 H   0  0  0  0  0
    4.2345   -2.4079    4.2319 H   0  0  0  0  0
    0.0721   -2.6498    5.1504 H   0  0  0  0  0
   -0.4344   -0.9626    3.4215 H   0  0  0  0  0
   -2.9294   -2.1528   -0.3841 H   0  0  0  0  0
   -4.5127   -1.0500   -2.7807 H   0  0  0  0  0
   -5.0346   -3.0686    0.3194 H   0  0  0  0  0
   -6.4611   -5.0589    0.4530 H   0  0  0  0  0
   -6.8707   -5.0678   -3.8356 H   0  0  0  0  0
   -5.4236   -3.0844   -3.9833 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 42  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 47  1  0  0  0
 28 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3561739

>  <PubChem CID>
73330399

>  <Formula>
C21H19BrF4N2O

>  <Molecular Weight>
471.294000

>  <IUPAC Name>
(E)-3-(4-bromophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CC2=C(C=C(C=C2)F)C(F)(F)F)C(=O)C=CC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
C1CN(CCN1CC2=C(C=C(C=C2)F)C(F)(F)F)C(=O)/C=C/C3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C21H19BrF4N2O/c22-17-5-1-15(2-6-17)3-8-20(29)28-11-9-27(10-12-28)14-16-4-7-18(23)13-19(16)21(24,25)26/h1-8,13H,9-12,14H2/b8-3+

>  <InChI Key>
MFQRMKLWPGAHIZ-FPYGCLRLSA-N

