
 CHEMBL410825

 71 72  0  0  0  0  0  0  0  0999 V2000
    1.0110   -0.6091    2.4058 C   0  0  0  0  0
    2.2876   -0.9907    1.6514 C   0  0  0  0  0
    1.9936   -2.1368    0.6848 C   0  0  0  0  0
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    6.8371   -0.0483    1.2163 O   0  0  0  0  0
    7.0326    2.3393    1.0977 C   0  0  0  0  0
    1.2098    0.1843    3.1341 H   0  0  0  0  0
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    3.0169   -1.3489    2.3898 H   0  0  0  0  0
    1.2998   -1.8257   -0.1023 H   0  0  0  0  0
    1.5429   -2.9822    1.2159 H   0  0  0  0  0
    2.9086   -2.5060    0.2121 H   0  0  0  0  0
    3.0694    0.9988    1.7509 H   0  0  0  0  0
    2.1202    0.7145    0.3093 H   0  0  0  0  0
    4.6717   -0.9011    0.5871 H   0  0  0  0  0
    5.9710   -0.6225   -1.5177 H   0  0  0  0  0
    4.4633    0.0054   -3.9422 H   0  0  0  0  0
    7.2020   -1.2054   -3.4214 H   0  0  0  0  0
    6.7761    0.1997   -4.4141 H   0  0  0  0  0
    5.7049   -1.2138   -6.0905 H   0  0  0  0  0
    7.2025   -2.0899   -5.6740 H   0  0  0  0  0
    3.4983   -1.9890   -4.3089 H   0  0  0  0  0
    4.2885   -2.7679   -2.9240 H   0  0  0  0  0
    4.1233   -3.0765   -6.3315 H   0  0  0  0  0
    4.1587   -4.4008   -5.1782 H   0  0  0  0  0
    5.1439   -3.5511   -8.4187 H   0  0  0  0  0
    6.7230   -4.8468   -9.7984 H   0  0  0  0  0
    8.2125   -6.7948   -6.2577 H   0  0  0  0  0
    6.6485   -5.5090   -4.8868 H   0  0  0  0  0
    7.8864   -8.5188   -8.4339 H   0  0  0  0  0
    9.3970   -7.8699   -7.7136 H   0  0  0  0  0
   10.4654   -7.8606   -9.9325 H   0  0  0  0  0
    9.0202   -8.5200  -10.6758 H   0  0  0  0  0
    9.1467  -10.5285   -9.2100 H   0  0  0  0  0
   10.6118   -9.9202   -8.4420 H   0  0  0  0  0
   11.9866   -8.9357  -11.0985 H   0  0  0  0  0
   12.7303  -10.4876  -11.3973 H   0  0  0  0  0
   12.7152   -9.8351   -9.7467 H   0  0  0  0  0
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   11.6466  -12.0920   -9.1381 H   0  0  0  0  0
   11.6363  -12.5181  -10.8634 H   0  0  0  0  0
    4.7617    2.0385    0.0114 H   0  0  0  0  0
    6.6801    2.7921    2.0296 H   0  0  0  0  0
    6.8362    3.0177    0.2631 H   0  0  0  0  0
    8.1116    2.1743    1.1626 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
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  5 28  1  0  0  0
  5  6  1  0  0  0
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  6  8  1  0  0  0
  6  7  2  0  0  0
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  9 13  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
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 31 69  1  0  0  0
 31 70  1  0  0  0
 31 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL410825

>  <PubChem CID>
44399083

>  <Formula>
C24H40N4O3

>  <Molecular Weight>
432.609000

>  <IUPAC Name>
(2S)-2-acetamido-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]-4-methylpentanamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CC(C(=O)NC1CCN(C1)CC2=CC=C(C=C2)OCCCN(C)C)NC(=O)C

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@H]1CCN(C1)CC2=CC=C(C=C2)OCCCN(C)C)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C24H40N4O3/c1-18(2)15-23(25-19(3)29)24(30)26-21-11-13-28(17-21)16-20-7-9-22(10-8-20)31-14-6-12-27(4)5/h7-10,18,21,23H,6,11-17H2,1-5H3,(H,25,29)(H,26,30)/t21-,23-/m0/s1

>  <InChI Key>
CWVDSPSUXSWOOC-GMAHTHKFSA-N

