
 CHEMBL3262893

 54 56  0  0  0  0  0  0  0  0999 V2000
    9.5113   -4.5822   -3.9318 C   0  0  0  0  0
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    7.8923   -2.7153   -3.3356 C   0  0  0  0  0
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    8.0878    0.1049   -0.8120 C   0  0  0  0  0
    6.9008    0.2557   -0.5305 O   0  0  0  0  0
    9.0769    1.0042   -0.3977 N   0  0  0  0  0
   10.2571    1.3388   -1.2033 C   0  0  0  0  0
    9.9872    2.5691   -2.0798 C   0  0  0  0  0
    9.4039    3.7040   -1.3475 N   0  0  0  0  0
    8.3257    3.3593   -0.3968 C   0  0  0  0  0
    8.6531    2.1173    0.4459 C   0  0  0  0  0
    9.5149    4.9346   -1.9933 C   0  0  0  0  0
   10.2967    5.1295   -2.9191 O   0  0  0  0  0
    8.5893    6.0152   -1.5682 C   0  0  0  0  0
    8.2306    6.9441   -2.4666 C   0  0  0  0  0
    7.2328    7.9553   -2.1336 C   0  0  0  0  0
    7.5989    9.1586   -1.5310 C   0  0  0  0  0
    6.6156   10.0893   -1.1842 C   0  0  0  0  0
    5.2645    9.8277   -1.4311 C   0  0  0  0  0
    4.9019    8.6273   -2.0416 C   0  0  0  0  0
    5.8831    7.6945   -2.3906 C   0  0  0  0  0
    4.4060   10.8137   -1.0294 O   0  0  0  0  0
    3.0182   10.5733   -1.2274 C   0  0  0  0  0
    6.8965   -3.2176   -4.3464 C   0  0  0  0  0
    8.8121   -5.4046   -3.7524 H   0  0  0  0  0
   10.5143   -4.9338   -3.6676 H   0  0  0  0  0
    9.5232   -4.3369   -4.9987 H   0  0  0  0  0
    6.6400   -1.0544   -2.7305 H   0  0  0  0  0
   10.3276   -1.4765   -0.5588 H   0  0  0  0  0
   10.9245   -3.4252   -1.9257 H   0  0  0  0  0
   10.5656    0.5177   -1.8503 H   0  0  0  0  0
   11.0776    1.5455   -0.5062 H   0  0  0  0  0
   10.9196    2.8702   -2.5702 H   0  0  0  0  0
    9.2710    2.3089   -2.8699 H   0  0  0  0  0
    8.1425    4.1912    0.2866 H   0  0  0  0  0
    7.4170    3.1974   -0.9886 H   0  0  0  0  0
    9.4802    2.3381    1.1318 H   0  0  0  0  0
    7.7885    1.8362    1.0585 H   0  0  0  0  0
    8.1980    6.0324   -0.5631 H   0  0  0  0  0
    8.6120    6.9455   -3.4847 H   0  0  0  0  0
    8.6433    9.3800   -1.3251 H   0  0  0  0  0
    6.9045   11.0256   -0.7129 H   0  0  0  0  0
    3.8681    8.3815   -2.2583 H   0  0  0  0  0
    5.5848    6.7596   -2.8603 H   0  0  0  0  0
    2.4693   11.4301   -0.8254 H   0  0  0  0  0
    2.6877    9.6824   -0.6827 H   0  0  0  0  0
    2.7816   10.4952   -2.2937 H   0  0  0  0  0
    5.9865   -2.6082   -4.3535 H   0  0  0  0  0
    6.5994   -4.2440   -4.1064 H   0  0  0  0  0
    7.3248   -3.1874   -5.3530 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3262893

>  <PubChem CID>
86579985

>  <Formula>
C23H26N2O3

>  <Molecular Weight>
378.472000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C(=O)C=CC3=CC=C(C=C3)OC)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C(=O)/C=C/C3=CC=C(C=C3)OC)C

>  <InChI Std. ID>
InChI=1S/C23H26N2O3/c1-17-4-8-20(16-18(17)2)23(27)25-14-12-24(13-15-25)22(26)11-7-19-5-9-21(28-3)10-6-19/h4-11,16H,12-15H2,1-3H3/b11-7+

>  <InChI Key>
ICVHOHKWQRXBSS-YRNVUSSQSA-N

