
 CHEMBL3560415

 53 55  0  0  0  0  0  0  0  0999 V2000
    9.6809    6.2190   -3.4580 C   0  0  0  0  0
    9.7399    4.9026   -2.9194 O   0  0  0  0  0
    8.5740    4.4222   -2.3887 C   0  0  0  0  0
    7.2945    4.8882   -2.6859 C   0  0  0  0  0
    6.1757    4.3363   -2.0554 C   0  0  0  0  0
    6.3348    3.2844   -1.1511 C   0  0  0  0  0
    7.6146    2.7816   -0.8658 C   0  0  0  0  0
    8.7267    3.3630   -1.4926 C   0  0  0  0  0
    7.8062    1.6452    0.1161 C   0  0  0  0  0
    7.0512    0.4252   -0.2230 N   0  0  0  0  0
    7.1960   -0.5699    0.8686 C   0  0  0  0  0
    6.4927   -1.9095    0.5510 C   0  0  0  0  0
    6.9730   -2.4424   -0.7277 N   0  0  0  0  0
    6.8024   -1.4884   -1.8231 C   0  0  0  0  0
    7.5220   -0.1624   -1.5061 C   0  0  0  0  0
    8.0112   -3.3551   -0.8305 C   0  0  0  0  0
    8.7898   -3.3944   -1.7788 O   0  0  0  0  0
    8.1150   -4.3494    0.2674 C   0  0  0  0  0
    9.3009   -4.9188    0.5348 C   0  0  0  0  0
    9.4295   -5.9613    1.5471 C   0  0  0  0  0
    9.3617   -7.3067    1.1667 C   0  0  0  0  0
    9.4729   -8.3156    2.1254 C   0  0  0  0  0
    9.6519   -7.9776    3.4656 C   0  0  0  0  0
    9.7198   -6.6405    3.8555 C   0  0  0  0  0
    9.6070   -5.6319    2.8956 C   0  0  0  0  0
    9.8038   -9.3425    4.7644 Br  0  0  0  0  0
    4.9775    4.8837   -2.4284 O   0  0  0  0  0
    3.9311    4.7889   -1.4678 C   0  0  0  0  0
   10.7049    6.5358   -3.6767 H   0  0  0  0  0
    9.2609    6.9275   -2.7343 H   0  0  0  0  0
    9.1196    6.2346   -4.3965 H   0  0  0  0  0
    7.1341    5.6839   -3.4061 H   0  0  0  0  0
    5.4784    2.8147   -0.6762 H   0  0  0  0  0
    9.7290    2.9950   -1.2830 H   0  0  0  0  0
    7.4754    2.0200    1.0939 H   0  0  0  0  0
    8.8751    1.4149    0.2206 H   0  0  0  0  0
    6.7639   -0.1659    1.7914 H   0  0  0  0  0
    8.2596   -0.7671    1.0590 H   0  0  0  0  0
    6.6651   -2.6064    1.3743 H   0  0  0  0  0
    5.4098   -1.7587    0.4627 H   0  0  0  0  0
    7.1772   -1.9054   -2.7644 H   0  0  0  0  0
    5.7264   -1.3152   -1.9480 H   0  0  0  0  0
    8.6051   -0.3380   -1.4670 H   0  0  0  0  0
    7.3241    0.5276   -2.3340 H   0  0  0  0  0
    7.2075   -4.6402    0.7797 H   0  0  0  0  0
   10.2012   -4.6521   -0.0129 H   0  0  0  0  0
    9.2220   -7.5753    0.1213 H   0  0  0  0  0
    9.4195   -9.3562    1.8165 H   0  0  0  0  0
    9.8619   -6.3746    4.8997 H   0  0  0  0  0
    9.6643   -4.5907    3.2048 H   0  0  0  0  0
    3.1032    5.4137   -1.8165 H   0  0  0  0  0
    4.2520    5.1727   -0.4936 H   0  0  0  0  0
    3.5599    3.7626   -1.3859 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  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
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 10 11  1  0  0  0
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 15 43  1  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3560415

>  <PubChem CID>
73330404

>  <Formula>
C22H25BrN2O3

>  <Molecular Weight>
445.357000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC(=CC(=C1)CN2CCN(CC2)C(=O)C=CC3=CC=C(C=C3)Br)OC

>  <Isomeric SMILES>
COC1=CC(=CC(=C1)CN2CCN(CC2)C(=O)/C=C/C3=CC=C(C=C3)Br)OC

>  <InChI Std. ID>
InChI=1S/C22H25BrN2O3/c1-27-20-13-18(14-21(15-20)28-2)16-24-9-11-25(12-10-24)22(26)8-5-17-3-6-19(23)7-4-17/h3-8,13-15H,9-12,16H2,1-2H3/b8-5+

>  <InChI Key>
ZHYUXPHZQKDUCG-VMPITWQZSA-N

