
 CHEMBL224943

 62 66  0  0  0  0  0  0  0  0999 V2000
    1.0415    2.4180    2.1103 C   0  0  0  0  0
   -0.0824    2.6816    1.1204 C   0  0  0  0  0
   -0.3486    1.3789    0.4782 N   0  0  0  0  0
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    1.9443    1.4691    1.3328 C   0  0  0  0  0
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    4.6340    0.2399    0.7048 C   0  0  0  0  0
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    5.9910    1.1609   -0.8136 C   0  0  0  0  0
    6.6374    1.1006    0.4064 C   0  0  0  0  0
    5.7998    0.5463    1.3334 O   0  0  0  0  0
    7.9610    1.4824    0.8887 C   0  0  0  0  0
    8.3590    1.2060    2.2076 C   0  0  0  0  0
    9.6331    1.5578    2.6636 C   0  0  0  0  0
   10.5222    2.1918    1.8037 C   0  0  0  0  0
   10.1484    2.4792    0.4926 C   0  0  0  0  0
    8.8733    2.1253    0.0391 C   0  0  0  0  0
   12.0917    2.6221    2.3588 Cl  0  0  0  0  0
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   -1.7127   -0.8314    0.7760 C   0  0  0  0  0
   -2.5065   -1.6338    1.8177 C   0  0  0  0  0
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   -3.9155   -3.1842    3.6986 C   0  0  0  0  0
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   -4.2972   -0.7079   -2.0763 C   0  0  0  0  0
   -3.7424   -0.6962   -0.7934 C   0  0  0  0  0
    1.5622    3.3365    2.4005 H   0  0  0  0  0
    0.6515    1.9510    3.0230 H   0  0  0  0  0
    0.2559    3.3880    0.3517 H   0  0  0  0  0
   -0.9645    3.1238    1.5957 H   0  0  0  0  0
    0.9304   -0.3439    0.6288 H   0  0  0  0  0
    1.3381    0.7954   -0.6298 H   0  0  0  0  0
    2.6074    2.0919    0.7179 H   0  0  0  0  0
    3.3631    1.2278    2.7846 H   0  0  0  0  0
    2.9634   -1.0559    0.9520 H   0  0  0  0  0
    4.0445   -0.9924    2.3161 H   0  0  0  0  0
    3.9264    0.4730   -1.3633 H   0  0  0  0  0
    6.3946    1.5583   -1.7336 H   0  0  0  0  0
    7.6784    0.7061    2.8941 H   0  0  0  0  0
    9.9184    1.3293    3.6871 H   0  0  0  0  0
   10.8408    2.9745   -0.1813 H   0  0  0  0  0
    8.6052    2.3590   -0.9887 H   0  0  0  0  0
   -2.2466    1.1997    1.3223 H   0  0  0  0  0
   -0.9632    0.5077    2.3126 H   0  0  0  0  0
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   -0.4644   -1.0192   -1.6443 H   0  0  0  0  0
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   -3.9064   -0.8400   -4.1897 H   0  0  0  0  0
   -5.3723   -0.6224   -2.2009 H   0  0  0  0  0
   -4.4108   -0.6001    0.0583 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
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 29 30  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
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 31 32  1  0  0  0
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 32 33  2  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL224943

>  <PubChem CID>
11445353

>  <Formula>
C29H29ClN2O

>  <Molecular Weight>
457.014000

>  <IUPAC Name>
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-(2,2-diphenylethyl)pyrrolidin-3-amine

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CC1NCC2=CC=C(O2)C3=CC=C(C=C3)Cl)CC(C4=CC=CC=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(CC1NCC2=CC=C(O2)C3=CC=C(C=C3)Cl)CC(C4=CC=CC=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C29H29ClN2O/c30-25-13-11-24(12-14-25)29-16-15-27(33-29)19-31-26-17-18-32(20-26)21-28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-16,26,28,31H,17-21H2

>  <InChI Key>
ATGOCSGYJZJMMY-UHFFFAOYSA-N

