
 CHEMBL3262891

 53 56  0  0  0  0  0  0  0  0999 V2000
    1.6216    0.3644    3.8253 C   0  0  0  0  0
    2.4352    0.3018    2.6597 O   0  0  0  0  0
    3.0592    1.4648    2.3012 C   0  0  0  0  0
    3.4724    1.5251    0.9687 C   0  0  0  0  0
    4.1258    2.6576    0.4782 C   0  0  0  0  0
    4.3842    3.7376    1.3261 C   0  0  0  0  0
    3.9853    3.6727    2.6641 C   0  0  0  0  0
    3.3257    2.5387    3.1514 C   0  0  0  0  0
    5.1129    4.9040    0.8329 C   0  0  0  0  0
    6.4531    4.9084    0.8312 C   0  0  0  0  0
    7.1950    6.0950    0.3373 C   0  0  0  0  0
    6.7094    7.2176    0.4287 O   0  0  0  0  0
    8.4528    5.8394   -0.1941 N   0  0  0  0  0
    8.7863    4.5960   -0.9068 C   0  0  0  0  0
    8.5789    4.7745   -2.4268 C   0  0  0  0  0
    9.2919    5.9664   -2.9231 N   0  0  0  0  0
    8.9941    7.2007   -2.1723 C   0  0  0  0  0
    9.2305    6.9929   -0.6688 C   0  0  0  0  0
   10.4626    5.9295   -3.6800 C   0  0  0  0  0
   11.2962    6.8341   -3.6490 O   0  0  0  0  0
   10.7319    4.7811   -4.5884 C   0  0  0  0  0
   12.0665    4.3840   -4.7726 C   0  0  0  0  0
   12.3312    3.3574   -5.6627 C   0  0  0  0  0
   11.3036    2.7236   -6.3421 C   0  0  0  0  0
    9.9846    3.0980   -6.1898 C   0  0  0  0  0
    9.7010    4.1599   -5.3251 C   0  0  0  0  0
   11.7293    1.7146   -7.1650 O   0  0  0  0  0
   13.1609    1.9175   -7.2400 C   0  0  0  0  0
   13.6202    2.7292   -6.0267 C   0  0  0  0  0
    1.0657   -0.5756    3.8942 H   0  0  0  0  0
    0.8927    1.1793    3.7566 H   0  0  0  0  0
    2.2325    0.4561    4.7288 H   0  0  0  0  0
    3.2770    0.6852    0.3067 H   0  0  0  0  0
    4.4311    2.6859   -0.5645 H   0  0  0  0  0
    4.1943    4.4997    3.3395 H   0  0  0  0  0
    3.0503    2.5178    4.2006 H   0  0  0  0  0
    4.5274    5.7445    0.4747 H   0  0  0  0  0
    7.0286    4.0783    1.2200 H   0  0  0  0  0
    8.1892    3.7492   -0.5627 H   0  0  0  0  0
    9.8383    4.3727   -0.6948 H   0  0  0  0  0
    8.9100    3.8616   -2.9222 H   0  0  0  0  0
    7.5158    4.9259   -2.6475 H   0  0  0  0  0
    9.5952    8.0398   -2.5358 H   0  0  0  0  0
    7.9412    7.4403   -2.3612 H   0  0  0  0  0
   10.2874    6.7748   -0.4738 H   0  0  0  0  0
    8.9659    7.8956   -0.1091 H   0  0  0  0  0
   12.8717    4.8826   -4.2399 H   0  0  0  0  0
    9.1990    2.5987   -6.7462 H   0  0  0  0  0
    8.6753    4.5088   -5.2369 H   0  0  0  0  0
   13.6629    0.9455   -7.2872 H   0  0  0  0  0
   13.3719    2.4515   -8.1755 H   0  0  0  0  0
   13.9699    2.0764   -5.2213 H   0  0  0  0  0
   14.3998    3.4475   -6.2941 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  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 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 29  1  0  0  0
 23 24  2  0  0  0
 24 27  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3262891

>  <PubChem CID>
90655990

>  <Formula>
C23H24N2O4

>  <Molecular Weight>
392.455000

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

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)C=CC(=O)N2CCN(CC2)C(=O)C3=CC4=C(C=C3)OCC4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)/C=C/C(=O)N2CCN(CC2)C(=O)C3=CC4=C(C=C3)OCC4

>  <InChI Std. ID>
InChI=1S/C23H24N2O4/c1-28-20-6-2-17(3-7-20)4-9-22(26)24-11-13-25(14-12-24)23(27)19-5-8-21-18(16-19)10-15-29-21/h2-9,16H,10-15H2,1H3/b9-4+

>  <InChI Key>
KORXTZSQLAAUIS-RUDMXATFSA-N

