
 CHEMBL3262886

 48 50  0  0  0  0  0  0  0  0999 V2000
    3.5763   14.1874    0.2522 C   0  0  0  0  0
    2.7956   13.0405   -0.0621 O   0  0  0  0  0
    3.4657   11.8548   -0.1800 C   0  0  0  0  0
    4.8415   11.6778   -0.0597 C   0  0  0  0  0
    5.4030   10.4013   -0.1916 C   0  0  0  0  0
    4.6039    9.2809   -0.4582 C   0  0  0  0  0
    3.2220    9.4702   -0.5759 C   0  0  0  0  0
    2.6610   10.7451   -0.4402 C   0  0  0  0  0
    5.1448    7.9169   -0.5821 C   0  0  0  0  0
    6.4392    7.6257   -0.7744 C   0  0  0  0  0
    6.8858    6.2145   -0.8716 C   0  0  0  0  0
    6.4091    5.3598   -0.1319 O   0  0  0  0  0
    7.8805    5.9597   -1.8051 N   0  0  0  0  0
    8.6877    4.7477   -1.6091 C   0  0  0  0  0
    9.2900    4.1978   -2.9127 C   0  0  0  0  0
    9.9290    5.2712   -3.6872 N   0  0  0  0  0
    8.9951    6.3488   -4.0075 C   0  0  0  0  0
    8.4386    6.9751   -2.7220 C   0  0  0  0  0
   11.2677    5.6389   -3.5209 C   0  0  0  0  0
   11.6483    6.8051   -3.6155 O   0  0  0  0  0
   12.2879    4.6002   -3.2298 C   0  0  0  0  0
   12.2561    3.3453   -3.8497 C   0  0  0  0  0
   13.2483    2.4023   -3.5688 C   0  0  0  0  0
   14.2876    2.7288   -2.6970 C   0  0  0  0  0
   14.3494    3.9906   -2.1072 C   0  0  0  0  0
   13.3504    4.9284   -2.3769 C   0  0  0  0  0
   15.6330    1.4544   -2.3253 Br  0  0  0  0  0
    2.8976   15.0406    0.3423 H   0  0  0  0  0
    4.2879   14.4101   -0.5499 H   0  0  0  0  0
    4.0887   14.0674    1.2128 H   0  0  0  0  0
    5.5108   12.5069    0.1435 H   0  0  0  0  0
    6.4782   10.3101   -0.0674 H   0  0  0  0  0
    2.5613    8.6290   -0.7742 H   0  0  0  0  0
    1.5850   10.8709   -0.5330 H   0  0  0  0  0
    4.4222    7.1039   -0.5254 H   0  0  0  0  0
    7.2110    8.3791   -0.8369 H   0  0  0  0  0
    8.0969    3.9657   -1.1201 H   0  0  0  0  0
    9.4948    5.0259   -0.9200 H   0  0  0  0  0
    9.9858    3.3954   -2.6662 H   0  0  0  0  0
    8.4979    3.7746   -3.5420 H   0  0  0  0  0
    9.4788    7.1134   -4.6248 H   0  0  0  0  0
    8.1808    5.9142   -4.5996 H   0  0  0  0  0
    9.2287    7.4997   -2.1723 H   0  0  0  0  0
    7.6687    7.7043   -2.9924 H   0  0  0  0  0
   11.4687    3.0985   -4.5576 H   0  0  0  0  0
   13.2085    1.4241   -4.0413 H   0  0  0  0  0
   15.1703    4.2569   -1.4462 H   0  0  0  0  0
   13.4063    5.9195   -1.9301 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  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 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  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 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 18 44  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 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3262886

>  <PubChem CID>
86579942

>  <Formula>
C21H21BrN2O3

>  <Molecular Weight>
429.314000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C21H21BrN2O3/c1-27-19-9-2-16(3-10-19)4-11-20(25)23-12-14-24(15-13-23)21(26)17-5-7-18(22)8-6-17/h2-11H,12-15H2,1H3/b11-4+

>  <InChI Key>
SFGNFJHYZWZCMR-NYYWCZLTSA-N

