
 CHEMBL266337

 63 66  0  0  0  0  0  0  0  0999 V2000
    7.3932   -1.2535   -1.4912 C   0  0  0  0  0
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   14.2591    3.3771    2.3110 C   0  0  0  0  0
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    9.0952    8.1532    2.1913 O   0  0  0  0  0
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    9.2227    6.1087   -1.7573 C   0  0  0  0  0
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   11.9024    9.5791   -2.6558 C   0  0  0  0  0
   10.8853    9.8520   -1.6701 O   0  0  0  0  0
    6.3906   -0.9855   -1.8395 H   0  0  0  0  0
    7.3184   -2.2267   -0.9940 H   0  0  0  0  0
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    7.2388   -0.0834    0.2955 H   0  0  0  0  0
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    8.7685    1.0578   -2.1162 H   0  0  0  0  0
    8.6125    1.8765   -0.5635 H   0  0  0  0  0
    6.5208    1.4247   -2.6028 H   0  0  0  0  0
    6.9083    2.3333    0.8829 H   0  0  0  0  0
    5.5161    3.3966    0.8612 H   0  0  0  0  0
    5.6207    5.5607   -0.0049 H   0  0  0  0  0
    6.5522    5.3938   -1.4997 H   0  0  0  0  0
    6.8001    7.5654    0.0382 H   0  0  0  0  0
    6.7329    6.4120    1.9984 H   0  0  0  0  0
    7.3332    4.3339    2.3121 H   0  0  0  0  0
    8.6710    2.3616    2.5923 H   0  0  0  0  0
   10.9267    1.4366    2.9046 H   0  0  0  0  0
   12.6076    4.9025    0.9882 H   0  0  0  0  0
   10.4168    5.8205    0.6845 H   0  0  0  0  0
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    8.8475    5.0895   -1.8317 H   0  0  0  0  0
   12.8861    9.7390   -2.1991 H   0  0  0  0  0
   11.7835   10.2831   -3.4875 H   0  0  0  0  0
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  2  3  1  0  0  0
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  8 44  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL266337

>  <PubChem CID>
10647373

>  <Formula>
C25H30N2O6

>  <Molecular Weight>
454.523000

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

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

>  <Isomeric SMILES>
CC(C)CNC(=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/C25H30N2O6/c1-15(2)11-26-22(28)13-27-12-19(17-6-9-20-21(10-17)33-14-32-20)23(25(29)30)24(27)16-4-7-18(31-3)8-5-16/h4-10,15,19,23-24H,11-14H2,1-3H3,(H,26,28)(H,29,30)/t19-,23-,24+/m0/s1

>  <InChI Key>
APOZKNXGGZDGHF-WDJPJFJCSA-N

