
 CHEMBL110904

 77 79  0  0  0  0  0  0  0  0999 V2000
    4.4297    2.7852   -4.4283 C   0  0  0  0  0
    5.7061    3.4869   -3.9919 C   0  0  0  0  0
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    6.5350    6.0483   -1.2612 N   0  0  0  0  0
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    2.7730    9.3907   -1.3345 C   0  0  0  0  0
    6.6976    5.6574    0.0666 C   0  0  0  0  0
    6.4388    6.4182    1.0058 O   0  0  0  0  0
    7.2828    4.2659    0.3659 C   0  0  0  0  0
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    9.3944    5.2727    1.1027 C   0  0  0  0  0
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    5.0460    3.8845   -1.9716 H   0  0  0  0  0
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    7.1190    5.7656   -3.2487 H   0  0  0  0  0
    7.5126    4.4352   -2.1886 H   0  0  0  0  0
    6.3888    7.6994   -2.5422 H   0  0  0  0  0
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    4.3310    7.3923   -0.2737 H   0  0  0  0  0
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    4.5031    9.3796   -2.6031 H   0  0  0  0  0
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    2.1513    8.7726   -1.9897 H   0  0  0  0  0
    2.5447   10.4412   -1.5411 H   0  0  0  0  0
    2.4956    9.1812   -0.2966 H   0  0  0  0  0
    6.8241    3.5235   -0.2943 H   0  0  0  0  0
    6.9914    3.9920    1.3883 H   0  0  0  0  0
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    9.3361    6.2860    0.6910 H   0  0  0  0  0
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   10.1822    3.1674    2.4019 H   0  0  0  0  0
    8.6876    2.3011    1.0366 H   0  0  0  0  0
   10.4952    2.8171   -1.3870 H   0  0  0  0  0
    8.7961    2.4590   -1.5525 H   0  0  0  0  0
    8.9918    0.2890   -0.5158 H   0  0  0  0  0
   10.6489    0.5282   -0.0751 H   0  0  0  0  0
   10.0335   -0.6561   -4.0265 H   0  0  0  0  0
    7.6356    0.0336   -2.1895 H   0  0  0  0  0
    7.8468   -1.5202   -3.0181 H   0  0  0  0  0
    7.6479   -0.0256   -3.9504 H   0  0  0  0  0
   12.4207   -0.1641   -1.6309 H   0  0  0  0  0
   12.1869    1.4169   -2.4101 H   0  0  0  0  0
   12.1672   -0.0595   -3.3763 H   0  0  0  0  0
   12.3611    2.9808   -0.3590 H   0  0  0  0  0
   13.5381    5.1521    1.5080 H   0  0  0  0  0
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   16.3468    7.0805   -1.6832 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL110904

>  <PubChem CID>
44339840

>  <Formula>
C28H42N2O5

>  <Molecular Weight>
486.653000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCN(CCCC)C(=O)CN1CC(C(C1CCC(=CC)C)C(=O)O)C2=CC3=C(C=C2)OCO3

>  <Isomeric SMILES>
CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC/C(=C/C)/C)C(=O)O)C2=CC3=C(C=C2)OCO3

>  <InChI Std. ID>
InChI=1S/C28H42N2O5/c1-5-8-14-29(15-9-6-2)26(31)18-30-17-22(21-11-13-24-25(16-21)35-19-34-24)27(28(32)33)23(30)12-10-20(4)7-3/h7,11,13,16,22-23,27H,5-6,8-10,12,14-15,17-19H2,1-4H3,(H,32,33)/b20-7+/t22-,23+,27-/m1/s1

>  <InChI Key>
BCPQVTLHLOKUSN-ZFCIAJOFSA-N

