ISISHOST03240423262D 1   1.00000     0.00000  9613

 16 16  0     0  0            999 V2000
   -0.8517    0.1276    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1310    0.5448    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8517   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5690    0.5448    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5862    0.1276    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1379    1.3724    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1310   -1.1138    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2828    0.1310    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5724    1.3724    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5862   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    0.5483    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9966    0.5483    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.1138    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0172   -0.7000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7276   -1.1138    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0103    0.1276    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  4  8  1  0     0  0
  4  9  1  4     0  0
  5 10  1  0     0  0
  5 11  2  0     0  0
  8 12  1  0     0  0
 10 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 14 16  1  0     0  0
  7 10  2  0     0  0
M  END
> <ID>
CHEBI:2879

> <NAME>
Aspergillic acid

> <STAR>
2

> <SYNONYM>
Aspergillic acid

> <FORMULA>
C12H20N2O2

> <MASS>
224.300

> <MONOISOTOPIC_MASS>
224.15248

> <CHARGE>
0

> <SMILES>
CCC(C)c1cnc(CC(C)C)c(=O)n1O

> <INCHI>
InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3

> <INCHIKEY>
IUZCDJYHMMWBBE-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
490-02-8

> <KEGG_COMPOUND_ACCESSION>
C10571

> <KNAPSACK_ACCESSION>
C00002316

$$$$