795
  -OEChem-02210611232D

  9  9  0     0  0  0  0  0  0999 V2000
    1.9446    1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -0.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
795

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAQ4AAAAAAAAAAAAAAAAAAYAEAAAAAAAAAAAABAAAAHAAAgAAAEADBAAAAkC0EAgCQyRYnEACggAAAZKASkS0YgEEJSIAAMAAIAAAIAAAQAAACEAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-imidazole

> <PUBCHEM_IUPAC_CAS_NAME>
1H-imidazole

> <PUBCHEM_IUPAC_NAME>
1H-imidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-imidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-imidazole

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/f/h4H

> <PUBCHEM_CACTVS_XLOGP>
-0.04

> <PUBCHEM_OPENEYE_MF>
C3H4N2

> <PUBCHEM_OPENEYE_MW>
68.0773

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN=CN1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN=CN1

> <PUBCHEM_CACTVS_TPSA>
28.68

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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_SUBSTANCE_ID>
4744

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C01589

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.3.1.2

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,3-Diazole
288-32-4
C01589
Glyoxaline
Imidazole

> <PUBCHEM_GENERIC_REGISTRY_NAME>
288-32-4

> <PUBCHEM_XREF_EXT_ID>
C01589

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C01589

> <PUBCHEM_CID_ASSOCIATIONS>
795  1

> <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  8  8
6  9  8
7  8  8
7  9  8

$$$$