6813036
  -OEChem-05052420592D

 22 22  0     0  0  0  0  0  0999 V2000
    5.3314    1.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.9217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.2307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -0.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -1.8217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064   -0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974   -1.8217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    1.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231   -1.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -2.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -2.0516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    0.1853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    0.6629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -0.0725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    1.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004    0.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  2  3  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6813036

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
302

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjoAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAYAAAACAgBgAQDAAJCAAAqAQMwMAAAAAAAAAAAIAEoAAAAAAgAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(dimethylaminohydrazono)triazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-(dimethylaminohydrazinylidene)-4-triazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(dimethylaminohydrazinylidene)triazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-(dimethylaminohydrazinylidene)triazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(dimethylaminohydrazinylidene)-1,2,3-triazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(dimethylaminohydrazono)triazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H9N7O/c1-12(2)11-9-5-3(4(6)13)7-10-8-5/h11H,1-2H3,(H2,6,13)

> <PUBCHEM_IUPAC_INCHIKEY>
ZIRBGTSCCJYILY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
183.08685794

> <PUBCHEM_MOLECULAR_FORMULA>
C5H9N7O

> <PUBCHEM_MOLECULAR_WEIGHT>
183.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)NN=C1C(=NN=N1)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)NN=C1C(=NN=N1)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
183.08685794

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  11  1

$$$$