
 CHEMBL3416869

 66 70  0  0  0  0  0  0  0  0999 V2000
    6.7255   10.9405    5.2797 C   0  0  0  0  0
    6.5408   10.4722    3.9028 N   0  0  0  0  0
    7.1054   11.4474    2.9690 C   0  0  0  0  0
    7.1380    9.1328    3.7448 C   0  0  0  0  0
    6.8667    8.4626    2.3840 C   0  0  0  0  0
    7.4668    7.1362    2.3191 N   0  0  0  0  0
    6.7634    6.0191    1.9233 C   0  0  0  0  0
    5.5559    6.0476    1.6874 O   0  0  0  0  0
    7.5229    4.7019    1.8848 C   0  0  0  0  0
    8.9114    4.8266    1.4606 N   0  0  0  0  0
    9.3237    4.7910    0.1533 C   0  0  0  0  0
   10.6839    5.0424    0.1040 C   0  0  0  0  0
   11.1224    5.1123    1.4727 C   0  0  0  0  0
    9.9993    4.9726    2.2954 C   0  0  0  0  0
   10.0940    5.0026    3.6987 C   0  0  0  0  0
   11.3604    5.1656    4.2663 C   0  0  0  0  0
   12.4946    5.3024    3.4771 C   0  0  0  0  0
   12.3860    5.2809    2.0824 C   0  0  0  0  0
   11.5121    5.1974    5.9828 Cl  0  0  0  0  0
   11.5456    5.1093   -1.0809 C   0  0  0  0  0
   12.7154    4.7294   -1.0053 O   0  0  0  0  0
   11.0309    5.6107   -2.2853 N   0  0  0  0  0
    9.9381    6.5762   -2.3946 C   0  0  0  0  0
   10.4953    7.9886   -2.5579 C   0  0  0  0  0
   11.4862    8.0684   -3.7299 C   0  0  0  0  0
   12.5583    6.9718   -3.6420 C   0  0  0  0  0
   11.9099    5.6008   -3.4529 C   0  0  0  0  0
   12.0698    9.4415   -3.8567 C   0  0  0  0  0
   12.8663   10.1498   -2.9678 C   0  0  0  0  0
   13.2564   11.4464   -3.3093 C   0  0  0  0  0
   12.8509   12.0142   -4.5254 C   0  0  0  0  0
   12.0531   11.2902   -5.4131 C   0  0  0  0  0
   11.6729   10.0059   -5.0589 C   0  0  0  0  0
   10.8318    9.0461   -5.8101 C   0  0  0  0  0
   10.7395    7.8758   -4.9670 O   0  0  0  0  0
    6.2562   10.2501    5.9895 H   0  0  0  0  0
    6.2410   11.9127    5.4252 H   0  0  0  0  0
    7.7850   11.0403    5.5429 H   0  0  0  0  0
    6.6835   12.4430    3.1486 H   0  0  0  0  0
    6.8496   11.1962    1.9350 H   0  0  0  0  0
    8.1957   11.5176    3.0535 H   0  0  0  0  0
    6.7252    8.4696    4.5172 H   0  0  0  0  0
    8.2217    9.1721    3.9208 H   0  0  0  0  0
    7.3209    9.0345    1.5691 H   0  0  0  0  0
    5.7891    8.4047    2.1979 H   0  0  0  0  0
    8.4756    7.0878    2.3959 H   0  0  0  0  0
    7.0299    4.0300    1.1733 H   0  0  0  0  0
    7.4928    4.2351    2.8732 H   0  0  0  0  0
    8.6141    4.6001   -0.6434 H   0  0  0  0  0
    9.2189    4.8914    4.3309 H   0  0  0  0  0
   13.4745    5.4199    3.9328 H   0  0  0  0  0
   13.2801    5.3771    1.4695 H   0  0  0  0  0
    9.2877    6.5771   -1.5232 H   0  0  0  0  0
    9.3275    6.2933   -3.2596 H   0  0  0  0  0
    9.6562    8.6783   -2.7163 H   0  0  0  0  0
   10.9900    8.2856   -1.6239 H   0  0  0  0  0
   13.1664    6.9517   -4.5556 H   0  0  0  0  0
   13.2368    7.1706   -2.8019 H   0  0  0  0  0
   11.3045    5.3317   -4.3265 H   0  0  0  0  0
   12.6839    4.8317   -3.3555 H   0  0  0  0  0
   13.1793    9.7154   -2.0233 H   0  0  0  0  0
   13.8774   12.0221   -2.6268 H   0  0  0  0  0
   13.1603   13.0257   -4.7771 H   0  0  0  0  0
   11.7383   11.7297   -6.3544 H   0  0  0  0  0
    9.8219    9.4300   -5.9778 H   0  0  0  0  0
   11.2918    8.7537   -6.7582 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
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 30 31  2  0  0  0
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 31 32  1  0  0  0
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 34 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3416869

>  <PubChem CID>
59657559

>  <Formula>
C27H31ClN4O3

>  <Molecular Weight>
495.020000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C27H31ClN4O3/c1-30(2)14-11-29-25(33)17-32-16-22(21-8-7-20(28)15-24(21)32)26(34)31-12-9-27(10-13-31)23-6-4-3-5-19(23)18-35-27/h3-8,15-16H,9-14,17-18H2,1-2H3,(H,29,33)

>  <InChI Key>
PBKAJAPAHGAIKS-UHFFFAOYSA-N

