
 CHEMBL96562

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.4963    6.0958   -1.2441 C   0  0  0  0  0
    4.4713    4.9682   -1.0386 C   0  0  0  0  0
    4.1040    3.8251   -0.7922 O   0  0  0  0  0
    5.7919    5.3260   -1.1811 N   0  0  0  0  0
    6.8568    4.3459   -1.0727 C   0  0  0  0  0
    6.9482    3.4494   -2.3104 C   0  0  0  0  0
    8.0698    2.4690   -2.2206 C   0  0  0  0  0
    8.0320    1.1996   -1.6605 C   0  0  0  0  0
    9.2536    0.6001   -1.7691 O   0  0  0  0  0
   10.0859    1.4831   -2.3800 C   0  0  0  0  0
    9.4127    2.6615   -2.6670 C   0  0  0  0  0
   10.1322    3.7099   -3.2699 C   0  0  0  0  0
   11.4994    3.5399   -3.5359 C   0  0  0  0  0
   12.1291    2.3216   -3.2627 C   0  0  0  0  0
   11.4285    1.2600   -2.6733 C   0  0  0  0  0
   12.1123    4.6357   -4.0853 O   0  0  0  0  0
   13.5168    4.7288   -3.8712 C   0  0  0  0  0
    6.9569    0.4461   -0.9455 C   0  0  0  0  0
    7.0282   -1.0598   -1.0889 C   0  0  0  0  0
    7.6934   -1.8573   -0.1370 C   0  0  0  0  0
    7.7402   -3.2513   -0.2657 C   0  0  0  0  0
    7.1344   -3.8782   -1.3497 C   0  0  0  0  0
    6.4923   -3.1083   -2.3144 C   0  0  0  0  0
    6.4456   -1.7139   -2.1913 C   0  0  0  0  0
    5.6380   -0.8466   -3.4530 Cl  0  0  0  0  0
    8.4880   -1.1806    1.2443 Cl  0  0  0  0  0
    2.7720    6.0957   -0.4252 H   0  0  0  0  0
    2.9784    5.9493   -2.1957 H   0  0  0  0  0
    3.9975    7.0673   -1.2598 H   0  0  0  0  0
    6.0308    6.2749   -1.4375 H   0  0  0  0  0
    6.6825    3.7428   -0.1736 H   0  0  0  0  0
    7.7898    4.9015   -0.9255 H   0  0  0  0  0
    7.0768    4.0740   -3.2037 H   0  0  0  0  0
    6.0044    2.9122   -2.4623 H   0  0  0  0  0
    9.6483    4.6529   -3.5039 H   0  0  0  0  0
   13.1753    2.1630   -3.5060 H   0  0  0  0  0
   11.9028    0.3131   -2.4463 H   0  0  0  0  0
   14.0560    4.0315   -4.5197 H   0  0  0  0  0
   13.7753    4.5690   -2.8183 H   0  0  0  0  0
   13.8282    5.7433   -4.1384 H   0  0  0  0  0
    5.9729    0.7952   -1.2811 H   0  0  0  0  0
    6.9777    0.7342    0.1119 H   0  0  0  0  0
    8.2521   -3.8536    0.4817 H   0  0  0  0  0
    7.1687   -4.9604   -1.4457 H   0  0  0  0  0
    6.0276   -3.5994   -3.1665 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL96562

>  <PubChem CID>
9930390

>  <Formula>
C20H19Cl2NO3

>  <Molecular Weight>
392.276000

>  <IUPAC Name>
N-[2-[2-[(2,6-dichlorophenyl)methyl]-5-methoxy-1-benzofuran-3-yl]ethyl]acetamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)NCCC1=C(OC2=C1C=C(C=C2)OC)CC3=C(C=CC=C3Cl)Cl

>  <Isomeric SMILES>
CC(=O)NCCC1=C(OC2=C1C=C(C=C2)OC)CC3=C(C=CC=C3Cl)Cl

>  <InChI Std. ID>
InChI=1S/C20H19Cl2NO3/c1-12(24)23-9-8-14-15-10-13(25-2)6-7-19(15)26-20(14)11-16-17(21)4-3-5-18(16)22/h3-7,10H,8-9,11H2,1-2H3,(H,23,24)

>  <InChI Key>
ARQIACLYOOHYPY-UHFFFAOYSA-N

