
 CHEMBL9119

 66 69  0  0  0  0  0  0  0  0999 V2000
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   12.0457    8.3519   -3.0376 O   0  0  0  0  0
   12.0685    9.6921   -2.5044 C   0  0  0  0  0
   11.0087    9.9541   -1.5616 O   0  0  0  0  0
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    7.5266    1.8272   -4.0170 H   0  0  0  0  0
    5.8159    2.2279   -3.7846 H   0  0  0  0  0
    6.3741    0.5712   -3.4824 H   0  0  0  0  0
    6.9043    2.3587    0.6492 H   0  0  0  0  0
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    5.7355    5.6729   -0.0746 H   0  0  0  0  0
    6.7090    5.5497   -1.5490 H   0  0  0  0  0
    6.9685    7.6288    0.1059 H   0  0  0  0  0
    6.8290    6.4246    1.9939 H   0  0  0  0  0
    7.2694    4.3045    2.2243 H   0  0  0  0  0
   10.5082    5.6079    0.7107 H   0  0  0  0  0
   12.6367    4.4846    1.0383 H   0  0  0  0  0
   10.6303    1.2126    2.9812 H   0  0  0  0  0
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    8.8644    9.1626   -0.0988 H   0  0  0  0  0
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    9.0633    5.1534   -1.7606 H   0  0  0  0  0
   13.0304    9.8526   -2.0034 H   0  0  0  0  0
   11.9824   10.4018   -3.3349 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL9119

>  <PubChem CID>
10504475

>  <Formula>
C26H32N2O6

>  <Molecular Weight>
468.550000

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

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

>  <Isomeric SMILES>
CC(C)CN(C)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/C26H32N2O6/c1-16(2)12-27(3)23(29)14-28-13-20(18-7-10-21-22(11-18)34-15-33-21)24(26(30)31)25(28)17-5-8-19(32-4)9-6-17/h5-11,16,20,24-25H,12-15H2,1-4H3,(H,30,31)/t20-,24-,25+/m0/s1

>  <InChI Key>
DNLZLJDBUZCWIJ-KSNOWIBYSA-N

