
 CHEMBL3416881

 58 62  0  0  0  0  0  0  0  0999 V2000
    8.6015   13.7177    2.8612 C   0  0  0  0  0
    7.6622   12.7104    3.3355 N   0  0  0  0  0
    7.9918   12.1029    4.6175 C   0  0  0  0  0
    6.6423   12.2990    2.4841 C   0  0  0  0  0
    6.5300   12.7591    1.3415 O   0  0  0  0  0
    5.6249   11.2839    2.9753 C   0  0  0  0  0
    6.0262    9.8966    2.7710 N   0  0  0  0  0
    6.5907    9.4082    1.6187 C   0  0  0  0  0
    6.8135    8.0490    1.7595 C   0  0  0  0  0
    6.2182    7.6837    3.0149 C   0  0  0  0  0
    5.7555    8.8520    3.6339 C   0  0  0  0  0
    5.1198    8.8219    4.8891 C   0  0  0  0  0
    4.9387    7.5806    5.5071 C   0  0  0  0  0
    5.3753    6.4052    4.9110 C   0  0  0  0  0
    6.0214    6.4471    3.6718 C   0  0  0  0  0
    4.1462    7.5120    7.0359 Cl  0  0  0  0  0
    7.4020    7.1289    0.7788 C   0  0  0  0  0
    6.9925    5.9694    0.7075 O   0  0  0  0  0
    8.4290    7.5778   -0.0612 N   0  0  0  0  0
    9.3265    8.6973    0.2178 C   0  0  0  0  0
   10.6933    8.1849    0.6655 C   0  0  0  0  0
   11.2775    7.1912   -0.3510 C   0  0  0  0  0
   10.2768    6.0765   -0.6830 C   0  0  0  0  0
    8.9285    6.6686   -1.0922 C   0  0  0  0  0
   12.6156    6.6926    0.1041 C   0  0  0  0  0
   12.9367    5.7954    1.1118 C   0  0  0  0  0
   14.2855    5.5501    1.3795 C   0  0  0  0  0
   15.2885    6.2028    0.6472 C   0  0  0  0  0
   14.9541    7.1024   -0.3662 C   0  0  0  0  0
   13.6126    7.3276   -0.6263 C   0  0  0  0  0
   12.9950    8.2449   -1.6136 C   0  0  0  0  0
   11.5887    7.9089   -1.5815 O   0  0  0  0  0
    8.2716   14.1909    1.9327 H   0  0  0  0  0
    9.5710   13.2412    2.6907 H   0  0  0  0  0
    8.7049   14.4924    3.6270 H   0  0  0  0  0
    8.9519   11.5878    4.5185 H   0  0  0  0  0
    7.2481   11.3847    4.9563 H   0  0  0  0  0
    8.0823   12.8950    5.3674 H   0  0  0  0  0
    4.6943   11.4207    2.4117 H   0  0  0  0  0
    5.3835   11.4582    4.0258 H   0  0  0  0  0
    6.7891   10.0661    0.7799 H   0  0  0  0  0
    4.7575    9.7261    5.3659 H   0  0  0  0  0
    5.2114    5.4454    5.3937 H   0  0  0  0  0
    6.3477    5.5219    3.2011 H   0  0  0  0  0
    8.9529    9.3523    1.0020 H   0  0  0  0  0
    9.4116    9.2926   -0.6990 H   0  0  0  0  0
   11.3593    9.0471    0.7965 H   0  0  0  0  0
   10.5910    7.7007    1.6456 H   0  0  0  0  0
   10.6524    5.4529   -1.5039 H   0  0  0  0  0
   10.1330    5.4223    0.1863 H   0  0  0  0  0
    9.0220    7.2412   -2.0226 H   0  0  0  0  0
    8.2134    5.8629   -1.2883 H   0  0  0  0  0
   12.1649    5.2991    1.6919 H   0  0  0  0  0
   14.5621    4.8533    2.1672 H   0  0  0  0  0
   16.3339    6.0078    0.8744 H   0  0  0  0  0
   15.7293    7.6123   -0.9291 H   0  0  0  0  0
   13.1113    9.2928   -1.3220 H   0  0  0  0  0
   13.3678    8.0835   -2.6282 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
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 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3416881

>  <PubChem CID>
59657523

>  <Formula>
C25H26ClN3O3

>  <Molecular Weight>
451.951000

>  <IUPAC Name>
2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]-N,N-dimethylacetamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)C(=O)CN1C=C(C2=C1C=C(C=C2)Cl)C(=O)N3CCC4(CC3)C5=CC=CC=C5CO4

>  <Isomeric SMILES>
CN(C)C(=O)CN1C=C(C2=C1C=C(C=C2)Cl)C(=O)N3CCC4(CC3)C5=CC=CC=C5CO4

>  <InChI Std. ID>
InChI=1S/C25H26ClN3O3/c1-27(2)23(30)15-29-14-20(19-8-7-18(26)13-22(19)29)24(31)28-11-9-25(10-12-28)21-6-4-3-5-17(21)16-32-25/h3-8,13-14H,9-12,15-16H2,1-2H3

>  <InChI Key>
CBGJLAOTFNDRDC-UHFFFAOYSA-N

