Cannabis Compound Database: Showing structure for CDB006054 (1,5-Dimethyl benzimidazone )

12921101
  -OEChem-12282222253D

21 22  0     0  0  0  0  0  0999 V2000
    1.9447    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -1.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799    0.4350    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -0.8733    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    0.0098    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543    1.5535    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.0982    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    1.3113    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -1.0342   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    1.3720   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165   -0.2056   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    2.5641   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732   -2.1111   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102    2.1618   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -1.4111   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    1.9746   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633    1.9749    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    0.9516   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -1.1524    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309    0.5889    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925   -0.2212   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  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>
12921101

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.05
10 0.26
11 0.14
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
3 -0.15
4 0.23
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 1 2 9 cation
5 1 2 3 4 9 rings
6 3 4 5 6 7 8 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>
00C5290D00000001

> <PUBCHEM_MMFF94_ENERGY>
19.7805

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.33

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410288112666384181
12423570 1 17844517816971922207
12524768 44 18411423881970333495
12897270 3 18410013221341703845
13380535 76 18409445933751109266
14325111 11 18410575067641712129
16945 1 18410575123439214309
17844478 74 18041288698970273945
193761 8 18050567335346268101
19973954 147 18267585702026066048
20201158 50 18335137600803780523
20645477 70 18339918226222955775
21040471 1 18338797922278295046
21501502 16 18339364037285178889
23235685 24 18336540620310966189
23402655 69 18340471293762408989
23552423 10 18262802847920070455
2748010 2 18337952264471146173
29004967 10 18334019397341032985
369184 2 16588015831553872016
5084963 1 18200872855469717714
528886 8 18339356482421653675
53812653 166 18199464535783218656
63268167 104 18413109467882169505
7364860 26 18271525308608570270

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.37
1.72
0.6
1.23
0.03
0
0.38
0
-0.6
0
0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.034

> <PUBCHEM_SHAPE_VOLUME>
122.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006054 (1,5-Dimethyl benzimidazone )

Structure for CDB006054 (1,5-Dimethyl benzimidazone )