13195
  -OEChem-05102421592D

 12 12  0     0  0  0  0  0  0999 V2000
    3.7601   -0.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.7703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -0.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13195

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
44.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjAAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAAQAAAACAjBFgQvkBbJkACgARRnZAAAgC2REqABUYA4cACASABACQAUAAAIEAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-1H-imidazole

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-1H-imidazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-1<I>H</I>-imidazole

> <PUBCHEM_IUPAC_NAME>
5-methyl-1H-imidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-1H-imidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-1H-imidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
XLSZMDLNRCVEIJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.2

> <PUBCHEM_EXACT_MASS>
82.053098200

> <PUBCHEM_MOLECULAR_FORMULA>
C4H6N2

> <PUBCHEM_MOLECULAR_WEIGHT>
82.10

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=CN1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=CN1

> <PUBCHEM_CACTVS_TPSA>
28.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
82.053098200

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
1  3  8
1  6  8
2  5  8
2  6  8
3  5  8

$$$$