Cannabis Compound Database: Showing structure for CDB005991 (2,5-Dimethylbenzimidazole)

74525
  -OEChem-12282222133D

21 22  0     0  0  0  0  0  0999 V2000
    1.3957    1.1590    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -1.0396    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -0.7701    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346    1.1656   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144    0.2765   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    0.1383    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238   -1.6487   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -1.1059   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    0.4042   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    0.8178    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068    2.1482   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    2.2411    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791   -2.7243    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663   -1.7827    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209   -0.5331    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450    0.9714   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463    0.9763    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814    0.8867    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466    1.8137   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2782    0.1749   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74525

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.03
10 0.18
11 0.14
12 0.27
13 0.15
14 0.15
15 0.15
2 -0.57
3 -0.15
4 0.23
5 -0.15
6 -0.14
7 0.01
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
3 1 2 7 cation
5 1 2 3 4 7 rings
6 3 4 5 6 8 9 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>
2

> <PUBCHEM_CONFORMER_ID>
0001231D00000001

> <PUBCHEM_MMFF94_ENERGY>
17.2357

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.404

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17775283854724896417
12932764 1 17095509725890321108
13024252 1 14562524094135880823
13380535 76 18411698776999332231
14325111 11 18410855451548835169
15775835 57 18335422352597808425
16945 1 18410573985156745381
193761 8 17762338415325567781
20201158 50 18343865506640308662
20871998 184 18129104592104541311
21040471 1 18410572907167485319
23235685 24 18411975845450100581
23402539 116 18201709644085257973
23402655 69 18269540664698946877
23463225 33 18334572396187824578
23552423 10 18116714204086753622
23559900 14 18343867732525358620
2748010 2 18123467443085471389
369184 2 18335416876451248011
528886 8 18411414012098388699
53812653 166 18342452651515681432
6333449 129 18341891930539458183
7364860 26 18269834208143595962

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
5.07
1.46
0.6
1.22
0.33
0
-1.33
0
-0.42
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.491

> <PUBCHEM_SHAPE_VOLUME>
121.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005991 (2,5-Dimethylbenzimidazole)

Structure for CDB005991 (2,5-Dimethylbenzimidazole)