
 CHEMBL3262890

 54 56  0  0  0  0  0  0  0  0999 V2000
    1.9748   12.9039    0.0185 C   0  0  0  0  0
    3.2967   12.6328   -0.4301 O   0  0  0  0  0
    3.7214   11.3405   -0.2937 C   0  0  0  0  0
    4.7721   10.9775   -1.1349 C   0  0  0  0  0
    5.3002    9.6859   -1.0921 C   0  0  0  0  0
    4.7858    8.7376   -0.1992 C   0  0  0  0  0
    3.7575    9.1154    0.6688 C   0  0  0  0  0
    3.2224   10.4102    0.6190 C   0  0  0  0  0
    5.3772    7.3995   -0.1025 C   0  0  0  0  0
    5.6724    6.6625   -1.1842 C   0  0  0  0  0
    6.4334    5.3999   -1.0074 C   0  0  0  0  0
    6.2910    4.7327    0.0155 O   0  0  0  0  0
    7.3671    5.0824   -1.9961 N   0  0  0  0  0
    8.4563    4.1958   -1.5491 C   0  0  0  0  0
    9.3112    3.6052   -2.6842 C   0  0  0  0  0
    9.6763    4.6381   -3.6590 N   0  0  0  0  0
    8.4985    5.2893   -4.2246 C   0  0  0  0  0
    7.6901    5.9849   -3.1216 C   0  0  0  0  0
   10.8169    5.4370   -3.5357 C   0  0  0  0  0
   10.8213    6.6238   -3.8628 O   0  0  0  0  0
   12.0904    4.8645   -3.0280 C   0  0  0  0  0
   12.9508    5.7086   -2.3119 C   0  0  0  0  0
   14.2053    5.2548   -1.8947 C   0  0  0  0  0
   14.6156    3.9499   -2.1955 C   0  0  0  0  0
   13.7555    3.1073   -2.9167 C   0  0  0  0  0
   12.5044    3.5671   -3.3463 C   0  0  0  0  0
   15.9507    3.4254   -1.7949 C   0  0  0  0  0
   16.2974    2.2676   -1.9649 O   0  0  0  0  0
   16.7019    4.4100   -1.2423 O   0  0  0  0  0
   18.0131    4.0017   -0.8487 C   0  0  0  0  0
    1.7150   13.9160   -0.3068 H   0  0  0  0  0
    1.9164   12.8804    1.1108 H   0  0  0  0  0
    1.2536   12.2130   -0.4314 H   0  0  0  0  0
    5.1846   11.7055   -1.8289 H   0  0  0  0  0
    6.1309    9.4407   -1.7484 H   0  0  0  0  0
    3.3632    8.4077    1.3956 H   0  0  0  0  0
    2.4343   10.6680    1.3188 H   0  0  0  0  0
    5.6171    7.0477    0.8991 H   0  0  0  0  0
    5.4106    6.9912   -2.1781 H   0  0  0  0  0
    8.0466    3.3796   -0.9434 H   0  0  0  0  0
    9.0949    4.8004   -0.8923 H   0  0  0  0  0
   10.1881    3.1218   -2.2514 H   0  0  0  0  0
    8.7384    2.8415   -3.2237 H   0  0  0  0  0
    8.7869    6.0106   -4.9972 H   0  0  0  0  0
    7.8917    4.5152   -4.7091 H   0  0  0  0  0
    8.2475    6.8319   -2.7041 H   0  0  0  0  0
    6.7703    6.3695   -3.5689 H   0  0  0  0  0
   12.6550    6.7347   -2.0976 H   0  0  0  0  0
   14.8551    5.9374   -1.3518 H   0  0  0  0  0
   14.0686    2.0949   -3.1686 H   0  0  0  0  0
   11.8767    2.9165   -3.9501 H   0  0  0  0  0
   18.5809    4.8988   -0.5859 H   0  0  0  0  0
   18.5327    3.4953   -1.6684 H   0  0  0  0  0
   17.9540    3.3556    0.0321 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  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 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
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 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3262890

>  <PubChem CID>
86579982

>  <Formula>
C23H24N2O5

>  <Molecular Weight>
408.454000

>  <IUPAC Name>
methyl 4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]benzoate

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C23H24N2O5/c1-29-20-10-3-17(4-11-20)5-12-21(26)24-13-15-25(16-14-24)22(27)18-6-8-19(9-7-18)23(28)30-2/h3-12H,13-16H2,1-2H3/b12-5+

>  <InChI Key>
GAFKEGIATDNNBZ-LFYBBSHMSA-N

