
 CHEMBL2336054

 56 59  0  0  0  0  0  0  0  0999 V2000
    5.1199    4.4665   -7.9607 C   0  0  0  0  0
    6.2737    4.3863   -6.9775 C   0  0  0  0  0
    5.8245    4.3604   -5.6166 O   0  0  0  0  0
    5.4751    5.5601   -5.0774 C   0  0  0  0  0
    5.3982    6.5964   -5.7248 O   0  0  0  0  0
    5.2504    5.4888   -3.7024 N   0  0  0  0  0
    5.0990    6.7657   -3.0117 C   0  0  0  0  0
    4.5225    6.6271   -1.6073 C   0  0  0  0  0
    5.2765    5.5848   -0.7716 C   0  0  0  0  0
    5.2514    4.2516   -1.5334 C   0  0  0  0  0
    5.8057    4.3677   -2.9485 C   0  0  0  0  0
    6.7244    6.0034   -0.4194 C   0  0  0  0  0
    6.8137    7.2483    0.3562 N   0  0  0  0  0
    8.2154    7.5881    0.6483 C   0  0  0  0  0
    8.1487    8.5622    1.8187 C   0  0  0  0  0
    6.7807    8.3201    2.4645 C   0  0  0  0  0
    6.1916    7.1369    1.6831 C   0  0  0  0  0
    6.8283    8.0910    3.8991 N   0  0  0  0  0
    7.5411    7.0491    4.5097 C   0  0  0  0  0
    8.2661    6.2308    3.9632 O   0  0  0  0  0
    7.2384    7.0950    6.0075 C   0  0  0  0  0
    6.2905    8.2476    6.1117 C   0  0  0  0  0
    5.6611    8.7519    7.2371 C   0  0  0  0  0
    4.8093    9.8458    7.0763 C   0  0  0  0  0
    4.6026   10.4111    5.8074 C   0  0  0  0  0
    5.2400    9.8881    4.6773 C   0  0  0  0  0
    6.0806    8.8035    4.8486 C   0  0  0  0  0
    5.4878    4.3864   -8.9882 H   0  0  0  0  0
    4.5796    5.4127   -7.8653 H   0  0  0  0  0
    4.3982    3.6650   -7.7784 H   0  0  0  0  0
    6.9901    5.2036   -7.1294 H   0  0  0  0  0
    6.8209    3.4509   -7.1425 H   0  0  0  0  0
    4.4443    7.4179   -3.6030 H   0  0  0  0  0
    6.0834    7.2479   -2.9840 H   0  0  0  0  0
    4.5155    7.6027   -1.1094 H   0  0  0  0  0
    3.4726    6.3148   -1.6875 H   0  0  0  0  0
    4.7231    5.4299    0.1634 H   0  0  0  0  0
    5.8061    3.4840   -0.9814 H   0  0  0  0  0
    4.2115    3.9031   -1.5915 H   0  0  0  0  0
    6.8944    4.4966   -2.9296 H   0  0  0  0  0
    5.6079    3.4301   -3.4796 H   0  0  0  0  0
    7.3026    6.1381   -1.3408 H   0  0  0  0  0
    7.2056    5.1801    0.1261 H   0  0  0  0  0
    8.7063    8.0415   -0.2192 H   0  0  0  0  0
    8.7932    6.7041    0.9472 H   0  0  0  0  0
    8.9911    8.4163    2.5027 H   0  0  0  0  0
    8.2025    9.5962    1.4562 H   0  0  0  0  0
    6.1685    9.2047    2.2567 H   0  0  0  0  0
    6.4316    6.1769    2.1551 H   0  0  0  0  0
    5.1009    7.2221    1.6315 H   0  0  0  0  0
    8.1597    7.2827    6.5642 H   0  0  0  0  0
    6.7597    6.1603    6.3110 H   0  0  0  0  0
    5.8200    8.3131    8.2169 H   0  0  0  0  0
    4.3003   10.2664    7.9409 H   0  0  0  0  0
    3.9386   11.2665    5.7033 H   0  0  0  0  0
    5.0669   10.3430    3.7097 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
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 10 39  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
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 13 14  1  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
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 15 47  1  0  0  0
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 16 48  1  0  0  0
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 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
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 26 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2336054

>  <PubChem CID>
71527980

>  <Formula>
C21H29N3O3

>  <Molecular Weight>
371.481000

>  <IUPAC Name>
ethyl 4-[[(3R)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC(=O)N1CCC(CC1)CN2CCC(C2)N3C(=O)CC4=CC=CC=C43

>  <Isomeric SMILES>
CCOC(=O)N1CCC(CC1)CN2CC[C@H](C2)N3C(=O)CC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C21H29N3O3/c1-2-27-21(26)23-11-7-16(8-12-23)14-22-10-9-18(15-22)24-19-6-4-3-5-17(19)13-20(24)25/h3-6,16,18H,2,7-15H2,1H3/t18-/m1/s1

>  <InChI Key>
BPIMWCPHYBQONW-GOSISDBHSA-N

