Cannabis Compound Database: Showing structure for CDB005556 (1-ethylbenzimidazole)

485094
  -OEChem-12282221173D

21 22  0     0  0  0  0  0  0999 V2000
    1.2876   -0.1795   -0.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -2.0219    0.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    0.2424   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460    0.6507   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -0.9260    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -1.5385   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    1.5070   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    1.1332    0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -0.8469    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    1.5672   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    0.4123    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672    0.0607   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    1.4977   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -2.1202   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    2.4058   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    1.7324    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562    1.7511    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.2904    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265   -1.7382    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    2.5316   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178    0.4911    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  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>
485094

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.05
10 -0.15
11 -0.15
14 0.15
15 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 -0.15
4 0.26
5 0.23
6 0.04
7 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 1 2 6 cation
5 1 2 3 5 6 rings
6 3 5 7 9 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>
000766E600000001

> <PUBCHEM_MMFF94_ENERGY>
14.7777

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.33

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18334580191242094145
12524768 44 18265340499582711047
12897270 3 18410860923484909013
13380535 76 18409162195141965243
14325111 11 18410576184401748428
16945 1 18336553823114105343
17846911 113 18340197578773581105
19973954 147 18194686964507920373
20645464 45 18130787910283934264
20871998 184 18054797448725990414
21028194 46 18412827988658022576
21040471 1 18409174315602861254
23552423 10 18188780418187549543
2748010 2 18336554811078019767
369184 2 18411978074411500720
5084963 1 18342751692950707036
53812653 166 18343300387855192041
6333449 129 18342173422622178548
7364860 26 18126847097243238638

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.96
1.9
0.71
1.16
0.36
-0.03
-1.49
-0.55
-0.03
-0.03
0.22
-0.09
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
466.222

> <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 CDB005556 (1-ethylbenzimidazole)

Structure for CDB005556 (1-ethylbenzimidazole)