
 SR-01000759086-1

 47 49  0  0  0  0  0  0  0  0999 V2000
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    3.3932   -1.7658    4.8373 C   0  0  0  0  0
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    4.5236   -4.6817    3.1197 C   0  0  0  0  0
    4.8177   -5.8506    3.3528 O   0  0  0  0  0
    4.5892   -4.1078    1.8821 O   0  0  0  0  0
    5.1708   -4.9541    0.8916 C   0  0  0  0  0
    6.6867   -5.0955    1.0580 C   0  0  0  0  0
    7.3349   -4.2068    1.6165 O   0  0  0  0  0
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    8.7030   -6.5646    0.5346 C   0  0  0  0  0
    8.9059   -7.8118   -0.0339 N   0  0  0  0  0
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    6.7171   -7.4191   -0.1065 C   0  0  0  0  0
    7.5284   -9.6956   -1.0202 C   0  0  0  0  0
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   11.8972  -11.3450    1.5778 C   0  0  0  0  0
   11.5396  -11.1159    2.9037 C   0  0  0  0  0
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    4.9904   -4.4903   -0.0842 H   0  0  0  0  0
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    6.4758   -9.9988   -1.0109 H   0  0  0  0  0
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    9.5595   -5.3969    2.1094 H   0  0  0  0  0
    9.9397   -4.8241    0.4697 H   0  0  0  0  0
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  1 27  1  0  0  0
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  3 30  1  0  0  0
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  5  6  1  0  0  0
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 26 47  1  0  0  0
M  END

>  <Chemical Name>
SR-01000759086-1

>  <PubChem CID>
9105373

>  <Formula>
C21H21NO4

>  <Molecular Weight>
351.402000

>  <IUPAC Name>
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-methylfuran-2-carboxylate

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(O1)C(=O)OCC(=O)C2=C(N(C(=C2)C)CC3=CC=CC=C3)C

>  <Isomeric SMILES>
CC1=CC=C(O1)C(=O)OCC(=O)C2=C(N(C(=C2)C)CC3=CC=CC=C3)C

>  <InChI Std. ID>
InChI=1S/C21H21NO4/c1-14-11-18(16(3)22(14)12-17-7-5-4-6-8-17)19(23)13-25-21(24)20-10-9-15(2)26-20/h4-11H,12-13H2,1-3H3

>  <InChI Key>
DELPOAXSQZSGEJ-UHFFFAOYSA-N

