
 CHEMBL109474

 81 84  0  0  0  0  0  0  0  0999 V2000
    4.4997    2.4572   -4.3547 C   0  0  0  0  0
    5.7248    3.2871   -4.0055 C   0  0  0  0  0
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    4.5269    7.5599   -1.6135 C   0  0  0  0  0
    4.1770    9.0256   -1.8786 C   0  0  0  0  0
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    6.5826    5.5820   -0.0440 C   0  0  0  0  0
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    6.4544    7.6686   -2.6086 H   0  0  0  0  0
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    4.1234    7.2514   -0.6418 H   0  0  0  0  0
    4.0471    6.9303   -2.3694 H   0  0  0  0  0
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    9.2109    6.3219    0.4653 H   0  0  0  0  0
   11.1908    5.3328    1.9561 H   0  0  0  0  0
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    8.7307    2.3179    0.9321 H   0  0  0  0  0
   10.4988    2.8534   -1.5063 H   0  0  0  0  0
    8.8015    2.4559   -1.6691 H   0  0  0  0  0
    9.1070    0.3414   -0.4408 H   0  0  0  0  0
   10.8286    0.6185   -0.3139 H   0  0  0  0  0
    9.2316    0.4019   -2.9145 H   0  0  0  0  0
   11.3821    1.7886   -3.1523 H   0  0  0  0  0
   11.2392    0.3604   -4.1612 H   0  0  0  0  0
   13.4884    0.4562   -3.2388 H   0  0  0  0  0
   12.8887    0.5126   -1.5832 H   0  0  0  0  0
   11.6863   -2.8916   -1.7576 H   0  0  0  0  0
   11.8041   -1.4902   -0.6930 H   0  0  0  0  0
   10.0808   -1.7826   -3.2150 H   0  0  0  0  0
    9.4612   -1.7570   -1.5640 H   0  0  0  0  0
   13.2962    1.9196    0.3454 H   0  0  0  0  0
   13.4946    5.2483    1.1392 H   0  0  0  0  0
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   16.2633    5.4265   -2.5753 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL109474

>  <PubChem CID>
10791988

>  <Formula>
C29H44N2O6

>  <Molecular Weight>
516.679000

>  <IUPAC Name>
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(oxan-4-yl)ethyl]pyrrolidine-3-carboxylic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCN(CCCC)C(=O)CN1CC(C(C1CCC2CCOCC2)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <Isomeric SMILES>
CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCC2CCOCC2)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <InChI Std. ID>
InChI=1S/C29H44N2O6/c1-3-5-13-30(14-6-4-2)27(32)19-31-18-23(22-8-10-25-26(17-22)37-20-36-25)28(29(33)34)24(31)9-7-21-11-15-35-16-12-21/h8,10,17,21,23-24,28H,3-7,9,11-16,18-20H2,1-2H3,(H,33,34)/t23-,24+,28-/m1/s1

>  <InChI Key>
AOYNZEMYNLSHBX-FMGHJNRGSA-N

