
 CHEMBL3560464

 44 45  0  0  0  0  0  0  0  0999 V2000
    2.7312   -1.8148   -1.1441 C   0  0  0  0  0
    3.5239   -0.8615   -0.2642 C   0  0  0  0  0
    3.6591    0.5181   -0.9124 C   0  0  0  0  0
    4.4911    1.4604   -0.0327 C   0  0  0  0  0
    4.5352    2.8412   -0.5427 N   0  0  0  0  0
    5.2853    2.9497   -1.8133 C   0  0  0  0  0
    5.3604    4.3984   -2.3308 C   0  0  0  0  0
    5.8533    5.3431   -1.3280 N   0  0  0  0  0
    5.2398    5.1903   -0.0025 C   0  0  0  0  0
    5.1713    3.7239    0.4583 C   0  0  0  0  0
    6.3155    6.5641   -1.8054 C   0  0  0  0  0
    6.4352    6.8333   -2.9989 O   0  0  0  0  0
    6.6786    7.5686   -0.7775 C   0  0  0  0  0
    6.2964    8.8429   -0.9448 C   0  0  0  0  0
    6.5551    9.9016    0.0382 C   0  0  0  0  0
    5.5778   10.8855    0.2416 C   0  0  0  0  0
    5.7823   11.9126    1.1674 C   0  0  0  0  0
    6.9736   11.9664    1.8864 C   0  0  0  0  0
    7.9639   11.0085    1.6823 C   0  0  0  0  0
    7.7565    9.9823    0.7557 C   0  0  0  0  0
    7.2509   13.3507    3.1428 Br  0  0  0  0  0
    2.6504   -2.7950   -0.6640 H   0  0  0  0  0
    3.2202   -1.9512   -2.1141 H   0  0  0  0  0
    1.7189   -1.4371   -1.3194 H   0  0  0  0  0
    4.5180   -1.2851   -0.0801 H   0  0  0  0  0
    3.0247   -0.7697    0.7074 H   0  0  0  0  0
    2.6617    0.9453   -1.0744 H   0  0  0  0  0
    4.1276    0.3988   -1.8955 H   0  0  0  0  0
    5.5048    1.0576    0.0912 H   0  0  0  0  0
    4.0295    1.4715    0.9636 H   0  0  0  0  0
    4.8043    2.3526   -2.5948 H   0  0  0  0  0
    6.3050    2.5637   -1.6827 H   0  0  0  0  0
    6.0048    4.4316   -3.2169 H   0  0  0  0  0
    4.3637    4.7407   -2.6377 H   0  0  0  0  0
    5.7878    5.7643    0.7490 H   0  0  0  0  0
    4.2306    5.6164   -0.0643 H   0  0  0  0  0
    6.1887    3.3730    0.6787 H   0  0  0  0  0
    4.6037    3.6917    1.3963 H   0  0  0  0  0
    7.2379    7.2242    0.0812 H   0  0  0  0  0
    5.7218    9.1278   -1.8247 H   0  0  0  0  0
    4.6413   10.8550   -0.3119 H   0  0  0  0  0
    5.0084   12.6606    1.3173 H   0  0  0  0  0
    8.9002   11.0523    2.2322 H   0  0  0  0  0
    8.5493    9.2554    0.5957 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3560464

>  <PubChem CID>
73330409

>  <Formula>
C17H23BrN2O

>  <Molecular Weight>
351.288000

>  <IUPAC Name>
(E)-3-(4-bromophenyl)-1-(4-butylpiperazin-1-yl)prop-2-en-1-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCN1CCN(CC1)C(=O)C=CC2=CC=C(C=C2)Br

>  <Isomeric SMILES>
CCCCN1CCN(CC1)C(=O)/C=C/C2=CC=C(C=C2)Br

>  <InChI Std. ID>
InChI=1S/C17H23BrN2O/c1-2-3-10-19-11-13-20(14-12-19)17(21)9-6-15-4-7-16(18)8-5-15/h4-9H,2-3,10-14H2,1H3/b9-6+

>  <InChI Key>
RXDVXZQQYKVBTQ-RMKNXTFCSA-N

