
 CHEMBL129220

 79 82  0  0  0  0  0  0  0  0999 V2000
    4.2366    1.7817   -3.9406 C   0  0  0  0  0
    5.3530    2.7936   -3.7375 C   0  0  0  0  0
    5.0795    3.6979   -2.5360 C   0  0  0  0  0
    6.2356    4.6712   -2.3010 C   0  0  0  0  0
    6.0239    5.5328   -1.1333 N   0  0  0  0  0
    5.2391    6.7558   -1.3197 C   0  0  0  0  0
    3.8035    6.6242   -0.8006 C   0  0  0  0  0
    3.0212    7.9225   -0.9994 C   0  0  0  0  0
    1.5953    7.8003   -0.4854 C   0  0  0  0  0
    6.5037    5.2570    0.1455 C   0  0  0  0  0
    6.3551    6.0496    1.0823 O   0  0  0  0  0
    7.2190    3.9228    0.3987 C   0  0  0  0  0
    8.6559    3.9876    0.0659 N   0  0  0  0  0
    9.3697    5.0014    0.8676 C   0  0  0  0  0
   10.8409    4.5422    0.8898 C   0  0  0  0  0
   10.6351    3.0273    1.0456 C   0  0  0  0  0
    9.3344    2.6842    0.2904 C   0  0  0  0  0
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    8.3862    0.9913   -1.3267 C   0  0  0  0  0
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   11.5758    0.8053    1.1179 O   0  0  0  0  0
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   13.0647    5.3220    0.0038 C   0  0  0  0  0
   13.8524    5.8285   -1.0089 C   0  0  0  0  0
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   12.0006    5.9496   -2.5260 C   0  0  0  0  0
   11.1796    5.4271   -1.5173 C   0  0  0  0  0
   14.2750    6.6176   -3.0954 O   0  0  0  0  0
   15.4514    6.5573   -2.2621 C   0  0  0  0  0
   15.1863    6.0808   -0.9267 O   0  0  0  0  0
    4.4457    1.1572   -4.8149 H   0  0  0  0  0
    3.2765    2.2823   -4.1021 H   0  0  0  0  0
    4.1402    1.1251   -3.0701 H   0  0  0  0  0
    5.4557    3.4031   -4.6430 H   0  0  0  0  0
    6.2992    2.2598   -3.5982 H   0  0  0  0  0
    4.9132    3.0881   -1.6404 H   0  0  0  0  0
    4.1528    4.2550   -2.7125 H   0  0  0  0  0
    6.3798    5.3121   -3.1787 H   0  0  0  0  0
    7.1679    4.1136   -2.1801 H   0  0  0  0  0
    5.2382    7.0246   -2.3820 H   0  0  0  0  0
    5.7448    7.5706   -0.7869 H   0  0  0  0  0
    3.8100    6.3608    0.2637 H   0  0  0  0  0
    3.2902    5.8067   -1.3183 H   0  0  0  0  0
    2.9980    8.1836   -2.0638 H   0  0  0  0  0
    3.5228    8.7436   -0.4740 H   0  0  0  0  0
    1.0549    7.0068   -1.0113 H   0  0  0  0  0
    1.0548    8.7394   -0.6404 H   0  0  0  0  0
    1.5821    7.5740    0.5856 H   0  0  0  0  0
    6.7165    3.1377   -0.1721 H   0  0  0  0  0
    7.0704    3.6663    1.4562 H   0  0  0  0  0
    8.9923    5.0084    1.8998 H   0  0  0  0  0
    9.2427    6.0096    0.4589 H   0  0  0  0  0
   11.2835    4.9309    1.8187 H   0  0  0  0  0
   10.3829    2.9289    2.1178 H   0  0  0  0  0
    8.7507    2.0701    0.9936 H   0  0  0  0  0
   11.2912    2.7037   -1.7480 H   0  0  0  0  0
    7.5971   -0.4639   -2.6743 H   0  0  0  0  0
    7.5557    0.8482   -0.6379 H   0  0  0  0  0
    8.7075   -1.5425   -5.9693 H   0  0  0  0  0
    7.5821   -0.4831   -5.1115 H   0  0  0  0  0
    8.2827   -1.9384   -4.3006 H   0  0  0  0  0
   11.8239    3.0072   -5.1853 H   0  0  0  0  0
   10.2271    2.2411   -5.3090 H   0  0  0  0  0
   11.6719    1.4139   -5.9496 H   0  0  0  0  0
   13.4861    1.6632    0.4715 H   0  0  0  0  0
   13.5119    5.0922    0.9660 H   0  0  0  0  0
   11.5988    6.1992   -3.5013 H   0  0  0  0  0
   10.1263    5.2774   -1.7464 H   0  0  0  0  0
   16.1814    5.8885   -2.7338 H   0  0  0  0  0
   15.8872    7.5606   -2.1956 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL129220

>  <PubChem CID>
11827657

>  <Formula>
C30H40N2O7

>  <Molecular Weight>
540.657000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

>  <Isomeric SMILES>
CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC(=C(C=C2)OC)OC)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <InChI Std. ID>
InChI=1S/C30H40N2O7/c1-5-7-13-31(14-8-6-2)27(33)18-32-17-22(20-9-12-24-26(15-20)39-19-38-24)28(30(34)35)29(32)21-10-11-23(36-3)25(16-21)37-4/h9-12,15-16,22,28-29H,5-8,13-14,17-19H2,1-4H3,(H,34,35)/t22-,28-,29+/m1/s1

>  <InChI Key>
AMGMEJZMJQUMLN-WVLFPKRMSA-N

