
 CHEMBL3262889

 56 58  0  0  0  0  0  0  0  0999 V2000
    5.2234   -2.1098   -0.5060 C   0  0  0  0  0
    4.8010   -1.0354    0.3942 N   0  0  0  0  0
    4.8042   -1.3917    1.8132 C   0  0  0  0  0
    5.1422    0.2738    0.0259 C   0  0  0  0  0
    5.4989    1.2598    0.9642 C   0  0  0  0  0
    5.8489    2.5626    0.5812 C   0  0  0  0  0
    5.8431    2.9215   -0.7643 C   0  0  0  0  0
    5.4154    1.9948   -1.7125 C   0  0  0  0  0
    5.0861    0.6896   -1.3184 C   0  0  0  0  0
    6.2143    4.3088   -1.1366 C   0  0  0  0  0
    5.7344    5.2226   -0.4687 O   0  0  0  0  0
    7.0748    4.5291   -2.2158 N   0  0  0  0  0
    8.0544    3.5385   -2.6973 C   0  0  0  0  0
    8.3695    3.7521   -4.1868 C   0  0  0  0  0
    8.8194    5.1324   -4.4087 N   0  0  0  0  0
    7.8255    6.1267   -3.9859 C   0  0  0  0  0
    7.4303    5.9295   -2.5127 C   0  0  0  0  0
   10.1527    5.5137   -4.4255 C   0  0  0  0  0
   10.5425    6.6322   -4.1045 O   0  0  0  0  0
   11.1181    4.4854   -4.8933 C   0  0  0  0  0
   12.4028    4.5370   -4.5159 C   0  0  0  0  0
   13.3468    3.5152   -4.9653 C   0  0  0  0  0
   13.8198    3.5042   -6.2805 C   0  0  0  0  0
   14.6866    2.4934   -6.7032 C   0  0  0  0  0
   15.0988    1.4935   -5.8192 C   0  0  0  0  0
   14.6209    1.4999   -4.5081 C   0  0  0  0  0
   13.7509    2.5085   -4.0829 C   0  0  0  0  0
   15.9402    0.5590   -6.3561 O   0  0  0  0  0
   16.7096   -0.1970   -5.4292 C   0  0  0  0  0
    4.7623   -2.0278   -1.4949 H   0  0  0  0  0
    4.9167   -3.0883   -0.1164 H   0  0  0  0  0
    6.3147   -2.1240   -0.6140 H   0  0  0  0  0
    4.4242   -2.4097    1.9581 H   0  0  0  0  0
    4.1417   -0.7353    2.3880 H   0  0  0  0  0
    5.8170   -1.3525    2.2302 H   0  0  0  0  0
    5.5233    1.0403    2.0276 H   0  0  0  0  0
    6.1184    3.2937    1.3405 H   0  0  0  0  0
    5.3261    2.2756   -2.7587 H   0  0  0  0  0
    4.7472    0.0077   -2.0926 H   0  0  0  0  0
    7.7238    2.5138   -2.5370 H   0  0  0  0  0
    8.9609    3.6759   -2.0948 H   0  0  0  0  0
    9.1089    3.0158   -4.5065 H   0  0  0  0  0
    7.4657    3.6020   -4.7901 H   0  0  0  0  0
    8.1942    7.1451   -4.1468 H   0  0  0  0  0
    6.9455    5.9899   -4.6260 H   0  0  0  0  0
    8.2682    6.1919   -1.8552 H   0  0  0  0  0
    6.5934    6.5927   -2.2678 H   0  0  0  0  0
   10.7612    3.7219   -5.5719 H   0  0  0  0  0
   12.7816    5.3093   -3.8528 H   0  0  0  0  0
   13.5199    4.2781   -6.9833 H   0  0  0  0  0
   15.0497    2.4892   -7.7283 H   0  0  0  0  0
   14.8929    0.7247   -3.7997 H   0  0  0  0  0
   13.3808    2.4953   -3.0601 H   0  0  0  0  0
   17.4335   -0.7875   -5.9986 H   0  0  0  0  0
   16.0801   -0.8949   -4.8677 H   0  0  0  0  0
   17.2714    0.4584   -4.7531 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 39  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
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 25 28  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
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 29 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3262889

>  <PubChem CID>
86579981

>  <Formula>
C23H27N3O3

>  <Molecular Weight>
393.487000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C23H27N3O3/c1-24(2)20-9-7-19(8-10-20)23(28)26-16-14-25(15-17-26)22(27)13-6-18-4-11-21(29-3)12-5-18/h4-13H,14-17H2,1-3H3/b13-6+

>  <InChI Key>
YMKFNTFRSBDTKS-AWNIVKPZSA-N

