C14H17NO3
APtclcactv09241716222D 0   0.00000     0.00000
 
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    7.7321    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    1.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6260    1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5321    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5321   -0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0000   -0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0000    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6188    1.9606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    1.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4174    0.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -1.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826   -1.2721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -0.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 11 24  1  0  0  0  0
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 16 35  1  0  0  0  0
M  END
> <UNIQUE_SMILES>
CCCCCC1(O)C(=O)NC2=C(C=CC=C2)C1=O

> <USER_SUPPLIED_SMILES>
O=C(C1=C(N2)C=CC=C1)C(O)(CCCCC)C2=O

$$$$
