Ketcher 06211614232D 1   1.00000     0.00000     0

 21 23  0     1  0            999 V2000
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    7.2960   -4.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1621   -6.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0280   -5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0280   -4.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8941   -4.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8941   -6.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7601   -5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7601   -4.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6261   -4.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6261   -6.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4922   -5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4922   -4.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1621   -7.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0280   -7.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -7.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6261   -3.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7601   -2.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4922   -2.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6261   -5.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  6  1  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  8  9  2  0     0  0
  7 10  1  0     0  0
  5  8  1  0     0  0
  7  6  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 11 14  1  0     0  0
  9 12  1  0     0  0
 11 10  1  0     0  0
 10  9  1  0     0  0
  4 15  1  0     0  0
 15 16  2  0     0  0
 15 17  1  0     0  0
 11 18  1  6     0  0
 18 19  2  0     0  0
 18 20  1  0     0  0
 10 21  1  6     0  0
M  END
> <ID>
CHEBI:132262

> <NAME>
(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylic acid

> <DEFINITION>
A member of the class of phenazines that is 1,4,10,10a-tetrahydrophenazine substituted at positions 1 and 6 by carboxy groups (the 1R,10aS-diastereomer).

> <STAR>
3

> <IUPAC_NAME>
(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylic acid

> <FORMULA>
C14H12N2O4

> <MASS>
272.257

> <MONOISOTOPIC_MASS>
272.07971

> <CHARGE>
0

> <SMILES>
C1=CC=C(C2=C1N[C@]3([C@@H](C=CCC3=N2)C(=O)O)[H])C(=O)O

> <INCHI>
InChI=1S/C14H12N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-5,8,12,15H,6H2,(H,17,18)(H,19,20)/t8-,12+/m1/s1

> <INCHIKEY>
CUYPWOPOBAHCCE-PELKAZGASA-N

> <METACYC_ACCESSION>
CPD-19103

> <PUBMED_CITATION>
23897464

$$$$