Cannabis Compound Database: Showing structure for CDB005555 (1,2-Dimethylbenzimidazole)

312693
  -OEChem-12282221173D

21 22  0     0  0  0  0  0  0999 V2000
    1.1548    0.7090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -1.4938    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -0.8611    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -0.5236    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    1.4165   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    1.9844    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -1.4014   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -0.6913   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585    0.8614   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -0.5222   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340    2.4912   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    1.9401    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    2.1823   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    2.7742    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189   -2.4750   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -1.7483   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -0.1474   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -0.3338    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235    1.5201   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598   -0.9239   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
312693

> <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
16 0.15
2 -0.57
20 0.15
21 0.15
3 -0.15
4 0.23
5 0.01
6 -0.15
7 0.26
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 1 2 5 cation
5 1 2 3 4 5 rings
6 3 4 6 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0004C57500000001

> <PUBCHEM_MMFF94_ENERGY>
19.1788

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.33

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18336264552782328341
12032990 46 18340212873537295830
12423570 1 8167259971426149857
12897270 3 18409728482406093581
12932764 1 17458617908860767097
14128692 85 18413392046486049054
14325111 11 18410575110485877056
16945 1 18410575046140345991
193761 8 18050567649047659778
19973954 147 18410576222898179041
20201158 50 18411980226364351767
21040471 1 18194401319102102048
21501502 16 18339644545888869173
23402655 69 18051675674055465365
23463225 33 18263360283642152298
23552423 10 18261673786901369822
23559900 14 18270403772942505566
2748010 2 18265897032564809277
369184 2 18411980282251401275
5084963 1 18273213101368601491
528886 8 18339355262798706115
7364860 26 18271245036164758144

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.12
1.81
0.6
0.64
0.44
0
-0.26
0
0.27
0
-0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.487

> <PUBCHEM_SHAPE_VOLUME>
122.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005555 (1,2-Dimethylbenzimidazole)

Structure for CDB005555 (1,2-Dimethylbenzimidazole)