
 CHEMBL113379

 65 68  0  0  0  0  0  0  0  0999 V2000
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   10.5677    6.4433   -2.4174 C   0  0  0  0  0
    9.4443    6.0695   -1.6683 C   0  0  0  0  0
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   10.5545   -0.4572   -1.1868 H   0  0  0  0  0
    7.8553    0.1133    0.1463 H   0  0  0  0  0
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    6.7327    6.3323    1.9142 H   0  0  0  0  0
    7.2790    4.2510    2.2386 H   0  0  0  0  0
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   12.6587    4.6428    1.1770 H   0  0  0  0  0
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   11.0905    5.7119   -3.0250 H   0  0  0  0  0
    9.1265    5.0301   -1.7285 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL113379

>  <PubChem CID>
10766067

>  <Formula>
C26H32N2O5

>  <Molecular Weight>
452.551000

>  <IUPAC Name>
(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCN(C)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(CCO4)C=C3

>  <Isomeric SMILES>
CCCN(C)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(CCO4)C=C3

>  <InChI Std. ID>
InChI=1S/C26H32N2O5/c1-4-12-27(2)23(29)16-28-15-21(19-6-5-17-11-13-33-22(17)14-19)24(26(30)31)25(28)18-7-9-20(32-3)10-8-18/h5-10,14,21,24-25H,4,11-13,15-16H2,1-3H3,(H,30,31)/t21-,24-,25+/m1/s1

>  <InChI Key>
BHWBLIBWKKBWQB-SDUSCBPUSA-N

