Cannabis Compound Database: Showing structure for CDB005531 (1-methylbenzimidazole)

95890
  -OEChem-12282221123D

18 19  0     0  0  0  0  0  0999 V2000
    1.5642    0.3723    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -1.7446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939    0.4265    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -0.9073   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    1.4950    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -0.9450    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -1.2117   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    1.4961   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648    1.1737    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -0.1549   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    2.5265    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -1.2629    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -2.2407   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025    1.1338   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    2.0887   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    2.0895    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    1.9740    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607   -0.3732   -0.0004 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  8  1  0  0  0  0
  2  4  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  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
95890

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.05
10 -0.15
11 0.15
12 0.15
13 0.15
17 0.15
18 0.15
2 -0.57
3 -0.15
4 0.23
5 -0.15
6 0.04
7 -0.15
8 0.26
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 1 2 6 cation
5 1 2 3 4 6 rings
6 3 4 5 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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_CONFORMER_ID>
0001769200000001

> <PUBCHEM_MMFF94_ENERGY>
17.1344

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.33

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12496827128752043950
12524768 44 18410296874056757111
12897270 3 18410856581151653421
16945 1 18266741272827210631
18185500 45 18411135878785666743
19973954 147 18339081484319065177
21040471 1 18410575132087060740
23552423 10 18334859385380271327
241688 4 17043735608565332811
2748010 2 18410295825915899415
29004967 10 18261118503686072667
369184 2 16226316118530639473
5084963 1 18129376012456849075

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.31
1.82
0.6
0.17
0
0
-0.67
0
0.3
0
-0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
427.874

> <PUBCHEM_SHAPE_VOLUME>
109.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005531 (1-methylbenzimidazole)

Structure for CDB005531 (1-methylbenzimidazole)