
 CHEMBL112325

 68 70  0  0  0  0  0  0  0  0999 V2000
    8.2134   -1.1682    0.3563 C   0  0  0  0  0
    7.0688   -0.4000   -0.2831 C   0  0  0  0  0
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    9.1419    3.6493    1.7654 C   0  0  0  0  0
   10.3952    4.0804    1.3155 C   0  0  0  0  0
   11.5468    3.3217    1.5461 C   0  0  0  0  0
   11.4721    2.1033    2.2158 C   0  0  0  0  0
   10.2387    1.6658    2.6905 C   0  0  0  0  0
    9.0868    2.4303    2.4637 C   0  0  0  0  0
   12.6627    1.4478    2.3645 O   0  0  0  0  0
   12.5757    0.0467    2.5942 C   0  0  0  0  0
    8.8182    6.5108    2.5721 C   0  0  0  0  0
    8.7735    6.2294    3.7627 O   0  0  0  0  0
    9.7311    7.3882    2.1463 O   0  0  0  0  0
    8.9736    6.9123   -0.7021 C   0  0  0  0  0
    9.7582    6.1341   -1.5744 C   0  0  0  0  0
   10.8585    6.7109   -2.2298 C   0  0  0  0  0
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   10.4236    8.8365   -1.2029 C   0  0  0  0  0
    9.3180    8.2757   -0.5593 C   0  0  0  0  0
   12.3200    8.4667   -2.7093 O   0  0  0  0  0
   12.9482    9.6440   -2.2140 C   0  0  0  0  0
    9.3980    4.8272   -1.7368 O   0  0  0  0  0
   10.2542    3.9718   -2.4789 C   0  0  0  0  0
    7.8255   -2.0106    0.9379 H   0  0  0  0  0
    8.7891   -0.5281    1.0307 H   0  0  0  0  0
    8.8922   -1.5656   -0.4048 H   0  0  0  0  0
    6.3762   -0.0678    0.4985 H   0  0  0  0  0
    6.5018   -1.0795   -0.9300 H   0  0  0  0  0
    8.2560    0.4643   -1.8815 H   0  0  0  0  0
    8.1454    1.4727   -0.4518 H   0  0  0  0  0
    6.8777    1.1402   -3.7262 H   0  0  0  0  0
    5.1941    1.6182   -3.4240 H   0  0  0  0  0
    5.7456   -0.0001   -2.9479 H   0  0  0  0  0
    6.5131    2.2056    0.8578 H   0  0  0  0  0
    5.3378    3.4903    0.7539 H   0  0  0  0  0
    5.8487    5.5180   -0.2822 H   0  0  0  0  0
    6.9754    5.2152   -1.6004 H   0  0  0  0  0
    7.0843    7.3140    0.0904 H   0  0  0  0  0
    6.8993    6.2493    1.9635 H   0  0  0  0  0
    7.1439    4.1231    2.2960 H   0  0  0  0  0
   10.5041    5.0115    0.7711 H   0  0  0  0  0
   12.5061    3.6814    1.1829 H   0  0  0  0  0
   10.1388    0.7408    3.2476 H   0  0  0  0  0
    8.1355    2.0610    2.8409 H   0  0  0  0  0
   13.5871   -0.3655    2.5254 H   0  0  0  0  0
   11.9627   -0.4440    1.8300 H   0  0  0  0  0
   12.1982   -0.1656    3.5992 H   0  0  0  0  0
   10.2610    7.5888    2.9458 H   0  0  0  0  0
   11.4781    6.1334   -2.9081 H   0  0  0  0  0
   10.6341    9.8878   -1.0412 H   0  0  0  0  0
    8.7250    8.9197    0.0891 H   0  0  0  0  0
   13.8983    9.7637   -2.7436 H   0  0  0  0  0
   13.1716    9.5564   -1.1449 H   0  0  0  0  0
   12.3399   10.5306   -2.4184 H   0  0  0  0  0
    9.8418    2.9596   -2.4267 H   0  0  0  0  0
   11.2602    3.9429   -2.0475 H   0  0  0  0  0
   10.2829    4.2645   -3.5334 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  8  1  0  0  0
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 34 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL112325

>  <PubChem CID>
10814222

>  <Formula>
C26H34N2O6

>  <Molecular Weight>
470.566000

>  <IUPAC Name>
(2R,3R,4S)-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C26H34N2O6/c1-6-13-27(2)23(29)16-28-15-21(20-12-11-19(33-4)14-22(20)34-5)24(26(30)31)25(28)17-7-9-18(32-3)10-8-17/h7-12,14,21,24-25H,6,13,15-16H2,1-5H3,(H,30,31)/t21-,24-,25+/m1/s1

>  <InChI Key>
DNIGUSWIAUIEJP-SDUSCBPUSA-N

