Ketcher 11042110142D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
   11.0893   -8.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8981   -9.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3983   -7.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3982   -7.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0676   -6.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7072   -8.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6854   -8.8275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9945   -9.7786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6418   -9.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9726   -9.9865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2817  -10.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0456   -7.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7586   -5.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  2  6  1  0     0  0
  6  4  2  0     0  0
  4  3  1  0     0  0
  4  5  1  0     0  0
  5 13  2  0     0  0
  5 12  1  0     0  0
  7  6  1  0     0  0
  7  8  2  0     0  0
  8 10  1  0     0  0
 10  9  1  0     0  0
 10 11  1  0     0  0
M  END
> <ID>
CHEBI:177836

> <NAME>
(E)-dacarbazine

> <DEFINITION>
A dacarbazine in which the N=N double bond adopts a trans-configuration.

> <STAR>
3

> <SYNONYM>
trans-dacarbazine

> <IUPAC_NAME>
5-[(1E)-3,3-dimethyltriaz-1-en-1-yl]-1H-imidazole-4-carboxamide

> <FORMULA>
C6H10N6O

> <MASS>
182.187

> <MONOISOTOPIC_MASS>
182.09161

> <CHARGE>
0

> <SMILES>
CN(C)\N=N\C1=C(N=CN1)C(N)=O

> <INCHI>
InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/b11-10+

> <INCHIKEY>
FDKXTQMXEQVLRF-ZHACJKMWSA-N

$$$$