
 CHEMBL3561208

 46 47  0  0  0  0  0  0  0  0999 V2000
    3.3138    1.0799    3.5392 C   0  0  0  0  0
    3.4588    1.7191    2.1671 C   0  0  0  0  0
    4.4455    0.9470    1.2854 C   0  0  0  0  0
    4.5637    1.5502   -0.1146 C   0  0  0  0  0
    5.2136    2.9221   -0.1007 C   0  0  0  0  0
    4.5223    3.9231   -0.3021 O   0  0  0  0  0
    6.5638    3.0119    0.1956 N   0  0  0  0  0
    7.5468    1.9309    0.0218 C   0  0  0  0  0
    8.4245    2.1954   -1.2180 C   0  0  0  0  0
    9.0025    3.5466   -1.1887 N   0  0  0  0  0
    8.0256    4.6307   -0.9622 C   0  0  0  0  0
    7.1715    4.3426    0.2815 C   0  0  0  0  0
   10.3747    3.6974   -1.2653 C   0  0  0  0  0
   11.1677    2.7605   -1.3050 O   0  0  0  0  0
   10.8694    5.0914   -1.2698 C   0  0  0  0  0
   11.7859    5.4565   -0.3621 C   0  0  0  0  0
   12.2708    6.8332   -0.1973 C   0  0  0  0  0
   11.4329    7.9440   -0.3799 C   0  0  0  0  0
   11.9045    9.2396   -0.1511 C   0  0  0  0  0
   13.2163    9.4313    0.2732 C   0  0  0  0  0
   14.0589    8.3402    0.4720 C   0  0  0  0  0
   13.5840    7.0449    0.2427 C   0  0  0  0  0
   13.8516   11.1818    0.5943 Br  0  0  0  0  0
    2.6052    1.6497    4.1489 H   0  0  0  0  0
    4.2733    1.0585    4.0656 H   0  0  0  0  0
    2.9420    0.0535    3.4576 H   0  0  0  0  0
    3.7947    2.7542    2.2949 H   0  0  0  0  0
    2.4760    1.7542    1.6829 H   0  0  0  0  0
    4.1032   -0.0906    1.1892 H   0  0  0  0  0
    5.4244    0.9163    1.7770 H   0  0  0  0  0
    3.5667    1.6516   -0.5619 H   0  0  0  0  0
    5.1174    0.8859   -0.7846 H   0  0  0  0  0
    7.0709    0.9535   -0.0661 H   0  0  0  0  0
    8.1697    1.9180    0.9240 H   0  0  0  0  0
    9.2034    1.4303   -1.2910 H   0  0  0  0  0
    7.8133    2.1364   -2.1265 H   0  0  0  0  0
    8.5102    5.6020   -0.8396 H   0  0  0  0  0
    7.3941    4.6798   -1.8571 H   0  0  0  0  0
    7.8012    4.3496    1.1791 H   0  0  0  0  0
    6.4136    5.1221    0.4064 H   0  0  0  0  0
   10.4392    5.7678   -1.9955 H   0  0  0  0  0
   12.1987    4.7158    0.3207 H   0  0  0  0  0
   10.3972    7.8178   -0.6849 H   0  0  0  0  0
   11.2385   10.0857   -0.2969 H   0  0  0  0  0
   15.0819    8.4832    0.8096 H   0  0  0  0  0
   14.2524    6.2020    0.4083 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 33  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
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3561208

>  <PubChem CID>
73330407

>  <Formula>
C18H23BrN2O2

>  <Molecular Weight>
379.298000

>  <IUPAC Name>
1-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-1-yl]pentan-1-one

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCC(=O)N1CCN(CC1)C(=O)C=CC2=CC=C(C=C2)Br

>  <Isomeric SMILES>
CCCCC(=O)N1CCN(CC1)C(=O)/C=C/C2=CC=C(C=C2)Br

>  <InChI Std. ID>
InChI=1S/C18H23BrN2O2/c1-2-3-4-17(22)20-11-13-21(14-12-20)18(23)10-7-15-5-8-16(19)9-6-15/h5-10H,2-4,11-14H2,1H3/b10-7+

>  <InChI Key>
OUIMBPCJEAEJRG-JXMROGBWSA-N

