2731690
  CDK     0427212323

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6130   -0.4533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0091    0.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0091    2.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554   -2.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    0.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -1.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    1.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7566    0.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7566    1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    1.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4137    0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061   -0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3936    0.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0 
  1 19  1  0  0  0  0 
  2  8  1  0  0  0  0 
  2 10  1  0  0  0  0 
  3  9  1  0  0  0  0 
  3 11  1  0  0  0  0 
  4  7  1  0  0  0  0 
  5  7  2  0  0  0  0 
  6 13  1  0  0  0  0 
  6 17  2  0  0  0  0 
  7 19  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 12  1  0  0  0  0 
  9 14  1  0  0  0  0 
 10 11  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 15  1  0  0  0  0 
 14 15  2  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
 18 20  1  0  0  0  0 
 19 20  2  0  0  0  0 
M  CHG  1   4  -1
M  CHG  1   7   1
M  END
> <ID>
CHEBI:170019

> <NAME>
N6-[(5-nitro-2-thienyl)methylidene]-2,3-dihydro-1,4-benzodioxin-6-amine

> <STAR>
2

> <IUPAC_NAME>
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-nitrothiophen-2-yl)methanimine

> <FORMULA>
C13H10N2O4S

> <MASS>
290.290

> <MONOISOTOPIC_MASS>
290.03613

> <CHARGE>
0

> <SMILES>
S1C(\C=N\C2=CC=3OCCOC3C=C2)=CC=C1[N+]([O-])=O

> <INCHI>
InChI=1S/C13H10N2O4S/c16-15(17)13-4-2-10(20-13)8-14-9-1-3-11-12(7-9)19-6-5-18-11/h1-4,7-8H,5-6H2/b14-8+

> <INCHIKEY>
XKHKGFIQEGZYJP-RIYZIHGNSA-N

$$$$