ISISHOST03240423262D 1   1.00000     0.00000  9702

 15 17  0     0  0            999 V2000
   16.3880  -16.6791    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3880  -15.0291    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6760  -15.4416    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6795  -16.2666    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9668  -16.6822    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2506  -16.2727    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2470  -15.4477    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9597  -15.0322    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1042  -16.2666    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1017  -15.4400    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8872  -15.1821    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3750  -15.8495    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8911  -16.5198    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3958  -14.2041    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6833  -13.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
  1  4  1  0     0  0
  3  2  1  0     0  0
  2 10  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13  9  1  0     0  0
  3  4  2  0     0  0
  2 14  1  0     0  0
  4  5  1  0     0  0
 14 15  1  0     0  0
M  END
> <ID>
CHEBI:4512

> <NAME>
Dictamnine

> <STAR>
2

> <SYNONYM>
Dictamnine

> <FORMULA>
C12H9NO2; C12H9NO2

> <MASS>
199.206

> <MONOISOTOPIC_MASS>
199.06333

> <CHARGE>
0

> <SMILES>
COc1c2ccoc2nc2ccccc12

> <INCHI>
InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3

> <INCHIKEY>
WIONIXOBNMDJFJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
484-29-7

> <KEGG_COMPOUND_ACCESSION>
C10660

> <KNAPSACK_ACCESSION>
C00002151

> <LINCS_ACCESSION>
LSM-2642

$$$$