
 CHEMBL9141

 60 63  0  0  0  0  0  0  0  0999 V2000
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    9.6155   -1.4638    0.0936 H   0  0  0  0  0
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    7.6652    0.0463    0.1372 H   0  0  0  0  0
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    6.9248    7.4498   -0.0933 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL9141

>  <PubChem CID>
10599230

>  <Formula>
C24H28N2O6

>  <Molecular Weight>
440.496000

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

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

>  <Isomeric SMILES>
CCCNC(=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/C24H28N2O6/c1-3-10-25-21(27)13-26-12-18(16-6-9-19-20(11-16)32-14-31-19)22(24(28)29)23(26)15-4-7-17(30-2)8-5-15/h4-9,11,18,22-23H,3,10,12-14H2,1-2H3,(H,25,27)(H,28,29)/t18-,22-,23+/m0/s1

>  <InChI Key>
AIVZWVQMNJFOIL-OFAXGOBFSA-N

