
 CHEMBL3561495

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.7839    1.2836   -0.3585 C   0  0  0  0  0
   -0.7576    1.2009   -0.4142 C   0  0  0  0  0
   -1.2893   -0.1000   -0.8392 N   0  0  0  0  0
   -0.5259   -1.2873   -0.4426 C   0  0  0  0  0
    0.9938   -1.0846   -0.4590 C   0  0  0  0  0
    1.4641    0.1183    0.2559 N   0  0  0  0  0
    1.2220    0.0701    1.7139 C   0  0  0  0  0
    1.9600   -1.0416    2.4586 C   0  0  0  0  0
    1.4558   -1.6018    3.6588 C   0  0  0  0  0
    2.1398   -2.6864    4.2508 C   0  0  0  0  0
    3.3256   -3.1700    3.7055 C   0  0  0  0  0
    3.8692   -2.5701    2.5791 C   0  0  0  0  0
    3.2007   -1.5052    1.9730 C   0  0  0  0  0
    4.1208   -4.5078    4.4356 Cl  0  0  0  0  0
    0.1946   -1.1266    4.3508 C   0  0  0  0  0
   -0.8815   -1.8985    4.0347 F   0  0  0  0  0
    0.2979   -1.1682    5.7096 F   0  0  0  0  0
   -0.1608    0.1540    4.0598 F   0  0  0  0  0
   -2.6430   -0.1333   -1.1765 C   0  0  0  0  0
   -3.2863    0.8722   -1.4647 O   0  0  0  0  0
   -3.3119   -1.4645   -1.1137 C   0  0  0  0  0
   -4.5328   -1.6704   -1.6336 C   0  0  0  0  0
   -5.2796   -2.9440   -1.5540 C   0  0  0  0  0
   -6.5541   -3.0082   -2.1328 C   0  0  0  0  0
   -7.3125   -4.1840   -2.0785 C   0  0  0  0  0
   -6.8009   -5.3107   -1.4423 C   0  0  0  0  0
   -5.5378   -5.2725   -0.8622 C   0  0  0  0  0
   -4.7840   -4.0970   -0.9197 C   0  0  0  0  0
   -7.8210   -6.8982   -1.3610 Br  0  0  0  0  0
    1.1595    1.3822   -1.3859 H   0  0  0  0  0
    1.0849    2.2083    0.1492 H   0  0  0  0  0
   -1.1358    1.9837   -1.0814 H   0  0  0  0  0
   -1.1754    1.4017    0.5802 H   0  0  0  0  0
   -0.8637   -1.5784    0.5592 H   0  0  0  0  0
   -0.7616   -2.1087   -1.1274 H   0  0  0  0  0
    1.4790   -1.9910   -0.0826 H   0  0  0  0  0
    1.3241   -1.0037   -1.5037 H   0  0  0  0  0
    0.1484   -0.0258    1.8950 H   0  0  0  0  0
    1.5533    1.0148    2.1637 H   0  0  0  0  0
    1.7390   -3.1521    5.1515 H   0  0  0  0  0
    4.8049   -2.9285    2.1578 H   0  0  0  0  0
    3.6431   -1.0514    1.0860 H   0  0  0  0  0
   -2.8087   -2.2468   -0.5732 H   0  0  0  0  0
   -5.0339   -0.8489   -2.1436 H   0  0  0  0  0
   -6.9783   -2.1398   -2.6329 H   0  0  0  0  0
   -8.2995   -4.2058   -2.5334 H   0  0  0  0  0
   -5.1289   -6.1461   -0.3613 H   0  0  0  0  0
   -3.8072   -4.1160   -0.4502 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>
CHEMBL3561495

>  <PubChem CID>
73330426

>  <Formula>
C21H19BrClF3N2O

>  <Molecular Weight>
487.745000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C21H19BrClF3N2O/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>
GBCIGVHHFDTHOQ-FPYGCLRLSA-N

