
 CHEMBL3559986

 51 53  0  0  0  0  0  0  0  0999 V2000
    6.2576   -2.3434   -6.0792 C   0  0  0  0  0
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    4.0525   -3.4224   -0.5829 N   0  0  0  0  0
    2.8727   -3.2462   -1.4538 C   0  0  0  0  0
    2.3926   -4.5256   -2.1607 C   0  0  0  0  0
    2.2332   -5.6676   -1.2466 N   0  0  0  0  0
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    3.7428   -4.4933    0.3902 C   0  0  0  0  0
    1.5980   -6.8401   -1.6417 C   0  0  0  0  0
    1.8660   -7.9444   -1.1763 O   0  0  0  0  0
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    0.2634   -7.7050   -3.5030 C   0  0  0  0  0
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    5.5714   -3.9904   -4.0302 H   0  0  0  0  0
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    6.5824    1.7355   -3.1569 H   0  0  0  0  0
    7.6979    1.0409   -1.9589 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3559986

>  <PubChem CID>
73330417

>  <Formula>
C22H25BrN2O

>  <Molecular Weight>
413.359000

>  <IUPAC Name>
(E)-3-(4-bromophenyl)-1-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC(=CC(=C1)CN2CCN(CC2)C(=O)C=CC3=CC=C(C=C3)Br)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)CN2CCN(CC2)C(=O)/C=C/C3=CC=C(C=C3)Br)C

>  <InChI Std. ID>
InChI=1S/C22H25BrN2O/c1-17-13-18(2)15-20(14-17)16-24-9-11-25(12-10-24)22(26)8-5-19-3-6-21(23)7-4-19/h3-8,13-15H,9-12,16H2,1-2H3/b8-5+

>  <InChI Key>
CPMZDOKDONUIPE-VMPITWQZSA-N

