135413511
  -OEChem-09272320542D

 19 20  0     0  0  0  0  0  0999 V2000
    4.6660    2.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  CHG  4   1  -1   2  -1   3   1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
135413511

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
191

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjsAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAAcAAAACAiBFgAx0LZYEACiASRiZACShC8hEqA9mCAwdJqIaKLAmZGUoAhwiIJIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

> <PUBCHEM_IUPAC_NAME>
1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-bis(oxidanidyl)-1,2,4-benzotriazine-1,4-diium-3-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H6N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4H,(H2,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
ORYDPOVDJJZGHQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.3

> <PUBCHEM_EXACT_MASS>
178.04907545

> <PUBCHEM_MOLECULAR_FORMULA>
C7H6N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
178.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)[N+](=C(N=[N+]2[O-])N)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)[N+](=C(N=[N+]2[O-])N)[O-]

> <PUBCHEM_CACTVS_TPSA>
89.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.04907545

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  13  8
3  11  8
3  7  8
4  5  8
4  8  8
5  11  8
7  8  8
7  9  8
8  10  8
9  12  8

$$$$