5394
  -OEChem-08092309002D

 20 21  0     0  0  0  0  0  0999 V2000
    3.7320    2.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -2.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.2754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -1.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    1.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.8123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0261   -2.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475   -1.2246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5394

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
315

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjsAAAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHgAYAAAACAgBlgQHsBdMEACqAQdxdACAgC0XEKAHUAGoVECASAhASCAUAIAIBwJAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-4-oxo-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-4-oxo-8-imidazo[5,1-d][1,2,3,5]tetrazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-4-oxidanylidene-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-keto-3-methyl-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)

> <PUBCHEM_IUPAC_INCHIKEY>
BPEGJWRSRHCHSN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.1

> <PUBCHEM_EXACT_MASS>
194.05522346

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
194.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)N2C=NC(=C2N=N1)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)N2C=NC(=C2N=N1)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.05522346

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  11  8
3  12  8
3  9  8
4  11  8
4  7  8
5  10  8
5  12  8
6  7  8
6  9  8
9  10  8

$$$$
