5798
  -OEChem-11232513212D

 15 16  0     0  0  0  0  0  0999 V2000
    4.6783    0.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5798

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
103

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAQAAAACAiBFgQ10LbJkACgASRjZACCgC2xEqAJ2aA4dJiIaKLAmZGUIAhokAJIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzimidazole

> <PUBCHEM_IUPAC_CAS_NAME>
1H-benzimidazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
1<I>H</I>-benzimidazole

> <PUBCHEM_IUPAC_NAME>
1H-benzimidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-benzimidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzimidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
HYZJCKYKOHLVJF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
118.053098200

> <PUBCHEM_MOLECULAR_FORMULA>
C7H6N2

> <PUBCHEM_MOLECULAR_WEIGHT>
118.14

> <PUBCHEM_SMILES>
C1=CC=C2C(=C1)NC=N2

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CC=C2C(=C1)NC=N2

> <PUBCHEM_CACTVS_TPSA>
28.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
118.053098200

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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  8  8
2  4  8
2  8  8
3  4  8
3  5  8
4  6  8
5  7  8
6  9  8
7  9  8

$$$$
