
 CHEMBL3262888

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.0294   -1.2955    2.3344 C   0  0  0  0  0
    3.3885   -1.0069    2.0316 O   0  0  0  0  0
    3.6408    0.1753    1.3934 C   0  0  0  0  0
    2.6886    1.0993    0.9658 C   0  0  0  0  0
    3.0888    2.2757    0.3185 C   0  0  0  0  0
    4.4437    2.5498    0.0992 C   0  0  0  0  0
    5.3930    1.6098    0.5173 C   0  0  0  0  0
    4.9921    0.4359    1.1620 C   0  0  0  0  0
    4.8135    3.7648   -0.6364 C   0  0  0  0  0
    5.9444    4.4535   -0.4266 C   0  0  0  0  0
    6.2417    5.6010   -1.3121 C   0  0  0  0  0
    5.4427    6.5283   -1.4029 O   0  0  0  0  0
    7.4241    5.5171   -2.0272 N   0  0  0  0  0
    8.4295    4.4526   -1.8688 C   0  0  0  0  0
    9.1147    4.0968   -3.1979 C   0  0  0  0  0
    9.6111    5.3042   -3.8659 N   0  0  0  0  0
    8.5459    6.2820   -4.1189 C   0  0  0  0  0
    7.8567    6.6898   -2.8068 C   0  0  0  0  0
   10.9074    5.8015   -3.7039 C   0  0  0  0  0
   11.1690    7.0010   -3.7786 O   0  0  0  0  0
   12.0313    4.8689   -3.4273 C   0  0  0  0  0
   12.1546    3.6395   -4.0838 C   0  0  0  0  0
   13.2267    2.7871   -3.7906 C   0  0  0  0  0
   14.2023    3.1770   -2.8711 C   0  0  0  0  0
   14.1059    4.4302   -2.2603 C   0  0  0  0  0
   13.0279    5.2749   -2.5347 C   0  0  0  0  0
   15.2958    2.4454   -2.4997 O   0  0  0  0  0
   15.3793    1.1143   -2.9929 C   0  0  0  0  0
    2.0024   -2.2463    2.8753 H   0  0  0  0  0
    1.4400   -1.4149    1.4194 H   0  0  0  0  0
    1.5976   -0.5294    2.9869 H   0  0  0  0  0
    1.6264    0.9368    1.1136 H   0  0  0  0  0
    2.3262    2.9797   -0.0095 H   0  0  0  0  0
    6.4533    1.7639    0.3376 H   0  0  0  0  0
    5.7404   -0.2857    1.4815 H   0  0  0  0  0
    4.1128    4.0953   -1.4017 H   0  0  0  0  0
    6.6746    4.2018    0.3299 H   0  0  0  0  0
    7.9861    3.5433   -1.4552 H   0  0  0  0  0
    9.1684    4.8236   -1.1489 H   0  0  0  0  0
    9.9036    3.3731   -2.9966 H   0  0  0  0  0
    8.3940    3.6260   -3.8776 H   0  0  0  0  0
    8.9388    7.1654   -4.6328 H   0  0  0  0  0
    7.8216    5.8048   -4.7899 H   0  0  0  0  0
    8.5527    7.2488   -2.1700 H   0  0  0  0  0
    7.0071    7.3447   -3.0254 H   0  0  0  0  0
   11.4227    3.3382   -4.8291 H   0  0  0  0  0
   13.2781    1.8345   -4.3073 H   0  0  0  0  0
   14.8789    4.7532   -1.5666 H   0  0  0  0  0
   12.9728    6.2512   -2.0574 H   0  0  0  0  0
   16.2837    0.6599   -2.5769 H   0  0  0  0  0
   15.4726    1.1017   -4.0835 H   0  0  0  0  0
   14.5230    0.5173   -2.6616 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 13  1  0  0  0
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 13 18  1  0  0  0
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 23 24  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3262888

>  <PubChem CID>
36294314

>  <Formula>
C22H24N2O4

>  <Molecular Weight>
380.444000

>  <IUPAC Name>
(E)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)C=CC(=O)N2CCN(CC2)C(=O)C3=CC=C(C=C3)OC

>  <Isomeric SMILES>
COC1=CC=C(C=C1)/C=C/C(=O)N2CCN(CC2)C(=O)C3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C22H24N2O4/c1-27-19-8-3-17(4-9-19)5-12-21(25)23-13-15-24(16-14-23)22(26)18-6-10-20(28-2)11-7-18/h3-12H,13-16H2,1-2H3/b12-5+

>  <InChI Key>
VDNZNRMNHMVISM-LFYBBSHMSA-N

