
 CHEMBL3416868

 67 72  0  0  0  0  0  0  0  0999 V2000
    3.9610   -0.2190    1.2509 C   0  0  0  0  0
    4.0699   -0.9096   -0.0331 N   0  0  0  0  0
    3.5344   -0.0903   -1.1427 C   0  0  0  0  0
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    7.7479   -9.4426   -5.8302 C   0  0  0  0  0
    8.9048   -8.8850   -6.3757 C   0  0  0  0  0
    8.8918   -7.5401   -6.7069 C   0  0  0  0  0
    9.9641   -6.7265   -7.3264 C   0  0  0  0  0
    9.4634   -5.3726   -7.2861 O   0  0  0  0  0
    4.3050   -0.8685    2.0634 H   0  0  0  0  0
    2.9135    0.0192    1.4669 H   0  0  0  0  0
    4.5363    0.7112    1.2921 H   0  0  0  0  0
    2.5404    0.2954   -0.8861 H   0  0  0  0  0
    3.3837   -0.7580   -2.0014 H   0  0  0  0  0
    4.0103    1.5797   -2.4467 H   0  0  0  0  0
    4.5410    1.8178   -0.7872 H   0  0  0  0  0
    7.3798   -0.5603   -1.0214 H   0  0  0  0  0
    6.5449    0.5512    0.0623 H   0  0  0  0  0
    5.4373   -2.0612   -1.1209 H   0  0  0  0  0
    5.8993   -1.8272    0.5516 H   0  0  0  0  0
    5.5686    2.1775   -4.1189 H   0  0  0  0  0
    4.5826    0.7083   -4.3652 H   0  0  0  0  0
    5.6495   -1.1997   -5.7874 H   0  0  0  0  0
    6.7486    3.6886   -5.3402 H   0  0  0  0  0
    8.6703    3.7481   -9.1927 H   0  0  0  0  0
    8.2744    1.3210   -9.4607 H   0  0  0  0  0
    7.8289   -2.1335   -5.8306 H   0  0  0  0  0
    9.1329   -2.7935   -6.7810 H   0  0  0  0  0
    8.3453   -4.4156   -5.0901 H   0  0  0  0  0
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    8.6091   -3.6196   -9.1960 H   0  0  0  0  0
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   10.8984   -6.7667   -6.7602 H   0  0  0  0  0
   10.1340   -7.0051   -8.3702 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3416868

>  <PubChem CID>
59657616

>  <Formula>
C28H31ClN4O3

>  <Molecular Weight>
507.031000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN(CC1)C(=O)CN2C=C(C3=C2C=C(C=C3)Cl)C(=O)N4CCC5(CC4)C6=CC=CC=C6CO5

>  <Isomeric SMILES>
CN1CCN(CC1)C(=O)CN2C=C(C3=C2C=C(C=C3)Cl)C(=O)N4CCC5(CC4)C6=CC=CC=C6CO5

>  <InChI Std. ID>
InChI=1S/C28H31ClN4O3/c1-30-12-14-31(15-13-30)26(34)18-33-17-23(22-7-6-21(29)16-25(22)33)27(35)32-10-8-28(9-11-32)24-5-3-2-4-20(24)19-36-28/h2-7,16-17H,8-15,18-19H2,1H3

>  <InChI Key>
QYTYCLFCXDNBPJ-UHFFFAOYSA-N

