
 CHEMBL112770

 82 84  0  0  0  0  0  0  0  0999 V2000
    4.5520    2.7621   -4.6315 C   0  0  0  0  0
    5.7690    3.5427   -4.1607 C   0  0  0  0  0
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    5.8882    7.4404   -1.5758 C   0  0  0  0  0
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    3.9405    9.0308   -1.6554 C   0  0  0  0  0
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    6.5296    5.6466   -0.0396 C   0  0  0  0  0
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    6.3904    8.1004   -0.8566 H   0  0  0  0  0
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   10.2199    3.3056    2.1941 H   0  0  0  0  0
    8.7015    2.4064    0.9094 H   0  0  0  0  0
   10.3831    2.8960   -1.5983 H   0  0  0  0  0
    8.6976    2.4466   -1.6805 H   0  0  0  0  0
    9.0238    0.3995   -0.4547 H   0  0  0  0  0
   10.7283    0.6953   -0.2107 H   0  0  0  0  0
    9.4050    0.3529   -2.9454 H   0  0  0  0  0
   12.4006    0.0796   -2.4128 H   0  0  0  0  0
   11.7298    1.6789   -2.6195 H   0  0  0  0  0
   11.6211   -0.5125   -4.7259 H   0  0  0  0  0
   12.5476    0.9822   -4.7398 H   0  0  0  0  0
   10.7821    1.0432   -4.8409 H   0  0  0  0  0
    9.2734   -1.6404   -1.4623 H   0  0  0  0  0
   11.0099   -1.6062   -1.2033 H   0  0  0  0  0
    9.7340   -2.0149   -3.9547 H   0  0  0  0  0
   10.1707   -3.3276   -2.8499 H   0  0  0  0  0
   11.4355   -2.2899   -3.4921 H   0  0  0  0  0
   13.2514    2.0486    0.0790 H   0  0  0  0  0
   13.4208    5.4455    1.1763 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL112770

>  <PubChem CID>
10696818

>  <Formula>
C29H46N2O5

>  <Molecular Weight>
502.696000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCN(CCCC)C(=O)CN1CC(C(C1CCC(CC)CC)C(=O)O)C2=CC3=C(C=C2)OCO3

>  <Isomeric SMILES>
CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCC(CC)CC)C(=O)O)C2=CC3=C(C=C2)OCO3

>  <InChI Std. ID>
InChI=1S/C29H46N2O5/c1-5-9-15-30(16-10-6-2)27(32)19-31-18-23(22-12-14-25-26(17-22)36-20-35-25)28(29(33)34)24(31)13-11-21(7-3)8-4/h12,14,17,21,23-24,28H,5-11,13,15-16,18-20H2,1-4H3,(H,33,34)/t23-,24+,28-/m1/s1

>  <InChI Key>
AMHZRTOQHFYHET-FMGHJNRGSA-N

