
 CHEMBL3235731

 63 65  0  0  0  0  0  0  0  0999 V2000
    4.3026   -8.0566   -1.2347 C   0  0  0  0  0
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    4.5869   -4.3376   -1.1677 C   0  0  0  0  0
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   11.3228   -5.9206   -2.0705 O   0  0  0  0  0
   13.4289   -5.0516   -2.1532 N   0  0  0  0  0
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   15.2470   -7.7137   -2.6762 O   0  0  0  0  0
   13.0938   -8.1742   -2.1883 N   0  0  0  0  0
    3.5561   -8.8555   -1.1912 H   0  0  0  0  0
    5.1940   -8.3170   -0.6537 H   0  0  0  0  0
    4.6068   -7.9460   -2.2802 H   0  0  0  0  0
    3.2177   -8.6576    1.0190 H   0  0  0  0  0
    3.0865   -8.3083    3.4338 H   0  0  0  0  0
    3.3916   -6.0305    4.3649 H   0  0  0  0  0
    3.8339   -4.1594    2.9217 H   0  0  0  0  0
    3.7639   -4.7961   -1.7249 H   0  0  0  0  0
    5.4663   -4.9924   -1.1997 H   0  0  0  0  0
    5.2848   -3.3016   -2.9434 H   0  0  0  0  0
    3.9586   -2.5217   -2.1460 H   0  0  0  0  0
    5.7822   -1.0539    0.5705 H   0  0  0  0  0
    4.2275   -1.2478   -0.1926 H   0  0  0  0  0
    5.7880   -3.3439    1.3836 H   0  0  0  0  0
    4.2161   -2.5875    1.7219 H   0  0  0  0  0
    7.1812   -3.5163   -0.4480 H   0  0  0  0  0
    7.7465   -1.8523   -0.5226 H   0  0  0  0  0
    7.8794   -2.0291   -3.0341 H   0  0  0  0  0
    7.4416   -3.7374   -2.9086 H   0  0  0  0  0
    9.4396   -4.0807   -1.3742 H   0  0  0  0  0
    9.8997   -2.4051   -1.6800 H   0  0  0  0  0
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   16.1212   -6.2250   -0.6268 H   0  0  0  0  0
   15.1946   -4.8665    0.0363 H   0  0  0  0  0
   13.3712   -6.2938   -0.4424 H   0  0  0  0  0
   12.1849   -7.7308   -2.0539 H   0  0  0  0  0
   13.1395   -8.9637   -2.8179 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
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 26 27  1  0  0  0
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 27 29  1  0  0  0
 27 28  2  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3235731

>  <PubChem CID>
90654694

>  <Formula>
C22H34N4O3

>  <Molecular Weight>
402.539000

>  <IUPAC Name>
(2S)-1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexanoyl]pyrrolidine-2-carboxamide

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCCC(=O)N3CCCC3C(=O)N

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCCC(=O)N3CCC[C@H]3C(=O)N

>  <InChI Std. ID>
InChI=1S/C22H34N4O3/c1-29-20-10-5-4-8-18(20)25-16-14-24(15-17-25)12-6-2-3-11-21(27)26-13-7-9-19(26)22(23)28/h4-5,8,10,19H,2-3,6-7,9,11-17H2,1H3,(H2,23,28)/t19-/m0/s1

>  <InChI Key>
AEMPUGZDRBBCME-IBGZPJMESA-N

