
 CHEMBL3559855

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.8402    1.2777   -0.3604 C   0  0  0  0  0
   -0.6971    1.2139   -0.3681 C   0  0  0  0  0
   -1.2420   -0.0998   -0.7329 N   0  0  0  0  0
   -0.4984   -1.2738   -0.2508 C   0  0  0  0  0
    1.0333   -1.0916   -0.2323 C   0  0  0  0  0
    1.5029    0.1726    0.3648 N   0  0  0  0  0
    1.2608    0.1974    1.8161 C   0  0  0  0  0
    1.9270    1.3654    2.5148 C   0  0  0  0  0
    1.1856    2.4975    2.8808 C   0  0  0  0  0
    1.8053    3.5788    3.5110 C   0  0  0  0  0
    3.1697    3.5271    3.7877 C   0  0  0  0  0
    3.9210    2.4083    3.4347 C   0  0  0  0  0
    3.3015    1.3325    2.7935 C   0  0  0  0  0
    3.9319    4.8575    4.5693 Cl  0  0  0  0  0
   -2.5817   -0.1212   -1.1062 C   0  0  0  0  0
   -3.2202    0.8976   -1.3633 O   0  0  0  0  0
   -3.2534   -1.4491   -1.1714 C   0  0  0  0  0
   -4.4456   -1.5811   -1.7763 C   0  0  0  0  0
   -5.1620   -2.8605   -1.8507 C   0  0  0  0  0
   -4.4931   -4.0698   -2.0906 C   0  0  0  0  0
   -5.1994   -5.2765   -2.1614 C   0  0  0  0  0
   -6.5878   -5.2825   -2.0052 C   0  0  0  0  0
   -7.2634   -4.0782   -1.7910 C   0  0  0  0  0
   -6.5544   -2.8738   -1.7197 C   0  0  0  0  0
   -7.5217   -6.7327   -2.0713 Cl  0  0  0  0  0
   -4.2888   -6.7197   -2.4355 Cl  0  0  0  0  0
    1.1895    1.2495   -1.4012 H   0  0  0  0  0
    1.1696    2.2508    0.0184 H   0  0  0  0  0
   -1.0815    1.9738   -1.0576 H   0  0  0  0  0
   -1.0954    1.4564    0.6244 H   0  0  0  0  0
   -0.8687   -1.4989    0.7541 H   0  0  0  0  0
   -0.7220   -2.1321   -0.8920 H   0  0  0  0  0
    1.4979   -1.9478    0.2721 H   0  0  0  0  0
    1.3987   -1.1323   -1.2670 H   0  0  0  0  0
    1.6742   -0.7160    2.2661 H   0  0  0  0  0
    0.1929    0.1823    2.0648 H   0  0  0  0  0
    0.1190    2.5507    2.6675 H   0  0  0  0  0
    1.2214    4.4539    3.7792 H   0  0  0  0  0
    4.9840    2.3685    3.6492 H   0  0  0  0  0
    3.8969    0.4667    2.5060 H   0  0  0  0  0
   -2.7912   -2.2930   -0.6808 H   0  0  0  0  0
   -4.9378   -0.7190   -2.2207 H   0  0  0  0  0
   -3.4143   -4.0794   -2.2353 H   0  0  0  0  0
   -8.3456   -4.0691   -1.6758 H   0  0  0  0  0
   -7.1026   -1.9489   -1.5480 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 40  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3559855

>  <PubChem CID>
73330394

>  <Formula>
C20H19Cl3N2O

>  <Molecular Weight>
409.735000

>  <IUPAC Name>
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C20H19Cl3N2O/c21-17-5-1-16(2-6-17)14-24-9-11-25(12-10-24)20(26)8-4-15-3-7-18(22)19(23)13-15/h1-8,13H,9-12,14H2/b8-4+

>  <InChI Key>
BTMHODTXWMZDEF-XBXARRHUSA-N

