C15H19NO3
APtclcactv09241716222D 0   0.00000     0.00000
 
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    8.2321    1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    1.7390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0321    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0321    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1188    2.3937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5678    1.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1077   -0.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <UNIQUE_SMILES>
CCCCCCC1(O)C(=O)NC2=C(C=CC=C2)C1=O

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

$$$$
