
 CHEMBL3262895

 49 52  0  0  0  0  0  0  0  0999 V2000
    4.1116   -5.4239   -2.0372 C   0  0  0  0  0
    3.1919   -5.9996   -3.1146 C   0  0  0  0  0
    2.5951   -4.9157   -3.8659 O   0  0  0  0  0
    2.7257   -3.8309   -3.0396 C   0  0  0  0  0
    3.5513   -4.0582   -1.9495 C   0  0  0  0  0
    3.8163   -3.0527   -1.0357 C   0  0  0  0  0
    3.2698   -1.7833   -1.2760 C   0  0  0  0  0
    2.4026   -1.5722   -2.3674 C   0  0  0  0  0
    2.1289   -2.6072   -3.2650 C   0  0  0  0  0
    3.5762   -0.6314   -0.3894 C   0  0  0  0  0
    2.6452    0.1018   -0.0603 O   0  0  0  0  0
    4.8922   -0.4157    0.0267 N   0  0  0  0  0
    6.0847   -0.8649   -0.7037 C   0  0  0  0  0
    6.6605    0.2710   -1.5595 C   0  0  0  0  0
    6.8604    1.5116   -0.7990 N   0  0  0  0  0
    5.7319    1.9142    0.0669 C   0  0  0  0  0
    5.1581    0.7403    0.8800 C   0  0  0  0  0
    7.8964    2.3374   -1.2097 C   0  0  0  0  0
    8.7580    1.9781   -2.0144 O   0  0  0  0  0
    7.9573    3.6953   -0.6204 C   0  0  0  0  0
    9.1426    4.3176   -0.5104 C   0  0  0  0  0
    9.3110    5.6462    0.0930 C   0  0  0  0  0
    8.5539    6.0564    1.2006 C   0  0  0  0  0
    8.7662    7.3067    1.7856 C   0  0  0  0  0
    9.7480    8.1501    1.2729 C   0  0  0  0  0
   10.5203    7.7532    0.1839 C   0  0  0  0  0
   10.3048    6.5009   -0.4007 C   0  0  0  0  0
   10.0409    9.8387    2.0698 Br  0  0  0  0  0
    4.0555   -5.9892   -1.1035 H   0  0  0  0  0
    5.1487   -5.3827   -2.3876 H   0  0  0  0  0
    2.3787   -6.5846   -2.6676 H   0  0  0  0  0
    3.7403   -6.6532   -3.8013 H   0  0  0  0  0
    4.4578   -3.2341   -0.1798 H   0  0  0  0  0
    1.9526   -0.5926   -2.5210 H   0  0  0  0  0
    1.4772   -2.4539   -4.1184 H   0  0  0  0  0
    5.8856   -1.7146   -1.3552 H   0  0  0  0  0
    6.8186   -1.1821    0.0471 H   0  0  0  0  0
    7.5996   -0.0650   -2.0100 H   0  0  0  0  0
    5.9696    0.5121   -2.3759 H   0  0  0  0  0
    6.0405    2.6942    0.7678 H   0  0  0  0  0
    4.9631    2.3331   -0.5938 H   0  0  0  0  0
    5.8874    0.4212    1.6340 H   0  0  0  0  0
    4.2560    1.0581    1.4125 H   0  0  0  0  0
    7.0374    4.1740   -0.3212 H   0  0  0  0  0
   10.0499    3.8365   -0.8732 H   0  0  0  0  0
    7.8014    5.4021    1.6334 H   0  0  0  0  0
    8.1685    7.6052    2.6422 H   0  0  0  0  0
   11.2931    8.4046   -0.2153 H   0  0  0  0  0
   10.9185    6.2019   -1.2481 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 35  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 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3262895

>  <PubChem CID>
90655992

>  <Formula>
C22H21BrN2O3

>  <Molecular Weight>
441.325000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1COC2=C1C=C(C=C2)C(=O)N3CCN(CC3)C(=O)C=CC4=CC=C(C=C4)Br

>  <Isomeric SMILES>
C1COC2=C1C=C(C=C2)C(=O)N3CCN(CC3)C(=O)/C=C/C4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C22H21BrN2O3/c23-19-5-1-16(2-6-19)3-8-21(26)24-10-12-25(13-11-24)22(27)18-4-7-20-17(15-18)9-14-28-20/h1-8,15H,9-14H2/b8-3+

>  <InChI Key>
MNPPWOAWYZGUBL-FPYGCLRLSA-N

