
 CHEMBL9139

 69 72  0  0  0  0  0  0  0  0999 V2000
   10.0639   -0.1527   -0.8952 C   0  0  0  0  0
    8.6192    0.1500   -1.2588 C   0  0  0  0  0
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    7.0920    1.8873   -2.1983 N   0  0  0  0  0
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    9.3092    3.7988    1.7022 C   0  0  0  0  0
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    9.4078    2.5173    2.2744 C   0  0  0  0  0
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   13.1756    0.6022    2.2467 C   0  0  0  0  0
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    9.4540    6.0687   -1.4832 C   0  0  0  0  0
   12.0200    8.4136   -2.6576 O   0  0  0  0  0
   11.9393    9.7412   -2.0996 C   0  0  0  0  0
   10.8283    9.9183   -1.1962 O   0  0  0  0  0
   10.1418   -1.1438   -0.4376 H   0  0  0  0  0
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   10.7016   -0.1381   -1.7849 H   0  0  0  0  0
    7.9877    0.0324   -0.3714 H   0  0  0  0  0
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    8.8441    2.2864   -1.1022 H   0  0  0  0  0
    7.4942    1.3159   -4.1764 H   0  0  0  0  0
    6.0528    2.3018   -3.9591 H   0  0  0  0  0
    4.8756    0.3863   -2.8488 H   0  0  0  0  0
    6.3049   -0.6149   -3.0340 H   0  0  0  0  0
    4.7092    0.6118   -5.3413 H   0  0  0  0  0
    4.6660   -1.0811   -4.8197 H   0  0  0  0  0
    6.1494   -0.4109   -5.5190 H   0  0  0  0  0
    7.1328    2.0263    0.4890 H   0  0  0  0  0
    5.6975    3.0147    0.6651 H   0  0  0  0  0
    5.7207    5.3301   -0.0376 H   0  0  0  0  0
    6.7347    5.3206   -1.4922 H   0  0  0  0  0
    6.8553    7.3408    0.2448 H   0  0  0  0  0
    6.7375    6.0541    2.0964 H   0  0  0  0  0
    7.2588    3.9600    2.2385 H   0  0  0  0  0
   10.5038    5.4306    0.9095 H   0  0  0  0  0
   12.6487    4.3277    1.2215 H   0  0  0  0  0
   10.6633    0.9065    2.9124 H   0  0  0  0  0
    8.5099    1.9909    2.5915 H   0  0  0  0  0
   14.2313    0.3321    2.1463 H   0  0  0  0  0
   12.6290    0.1166    1.4307 H   0  0  0  0  0
   12.8309    0.2431    3.2212 H   0  0  0  0  0
    9.3701    8.2032    3.1897 H   0  0  0  0  0
    8.6650    8.9754    0.1418 H   0  0  0  0  0
   11.1039    5.8419   -2.8733 H   0  0  0  0  0
    9.1537    5.0302   -1.6093 H   0  0  0  0  0
   12.8686    9.9497   -1.5565 H   0  0  0  0  0
   11.8428   10.4616   -2.9198 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL9139

>  <PubChem CID>
10719598

>  <Formula>
C27H34N2O6

>  <Molecular Weight>
482.577000

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

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCN(CCC)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <Isomeric SMILES>
CCCN(CCC)C(=O)CN1C[C@H]([C@@H]([C@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <InChI Std. ID>
InChI=1S/C27H34N2O6/c1-4-12-28(13-5-2)24(30)16-29-15-21(19-8-11-22-23(14-19)35-17-34-22)25(27(31)32)26(29)18-6-9-20(33-3)10-7-18/h6-11,14,21,25-26H,4-5,12-13,15-17H2,1-3H3,(H,31,32)/t21-,25-,26+/m0/s1

>  <InChI Key>
AEDZVHIKLJEHDR-OUIFVKKZSA-N

