
 CHEMBL3560041

 45 47  0  0  0  0  0  0  0  0999 V2000
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   -0.6470    1.1441   -0.4775 C   0  0  0  0  0
   -1.2172   -0.1612   -0.8351 N   0  0  0  0  0
   -0.5513   -1.3311   -0.2458 C   0  0  0  0  0
    0.9828   -1.2127   -0.2210 C   0  0  0  0  0
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    1.2526    0.1893    1.7897 C   0  0  0  0  0
    1.9118   -0.8891    2.6264 C   0  0  0  0  0
    1.1350   -1.7361    3.4315 C   0  0  0  0  0
    1.7355   -2.7429    4.1957 C   0  0  0  0  0
    3.1237   -2.9079    4.1655 C   0  0  0  0  0
    3.9045   -2.0644    3.3709 C   0  0  0  0  0
    3.3027   -1.0607    2.6069 C   0  0  0  0  0
    3.9319   -4.1309    5.0790 Cl  0  0  0  0  0
    0.7013   -3.7491    5.1477 Cl  0  0  0  0  0
   -2.5587   -0.1459   -1.2134 C   0  0  0  0  0
   -3.1773    0.8967   -1.4208 O   0  0  0  0  0
   -3.2544   -1.4543   -1.3268 C   0  0  0  0  0
   -4.5928   -1.5042   -1.2258 C   0  0  0  0  0
   -5.2981   -2.7824   -1.2653 C   0  0  0  0  0
   -5.6000   -3.4389   -0.0658 C   0  0  0  0  0
   -6.2452   -4.6770   -0.0836 C   0  0  0  0  0
   -6.5889   -5.2578   -1.3029 C   0  0  0  0  0
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   -5.6469   -3.3733   -2.4841 C   0  0  0  0  0
   -7.4576   -6.9363   -1.3284 Br  0  0  0  0  0
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    1.3490   -1.2865   -1.2539 H   0  0  0  0  0
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    0.0543   -1.6161    3.4612 H   0  0  0  0  0
    4.9851   -2.1855    3.3370 H   0  0  0  0  0
    3.9215   -0.4177    1.9818 H   0  0  0  0  0
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   -5.4187   -2.8744   -3.4237 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3560041

>  <PubChem CID>
73330421

>  <Formula>
C20H19BrCl2N2O

>  <Molecular Weight>
454.189000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C20H19BrCl2N2O/c21-17-5-1-15(2-6-17)4-8-20(26)25-11-9-24(10-12-25)14-16-3-7-18(22)19(23)13-16/h1-8,13H,9-12,14H2/b8-4+

>  <InChI Key>
VGOSFOBFUMZMFX-XBXARRHUSA-N

