Cannabis Compound Database: Showing structure for CDB005439 (2-Butylimidazole)

11815351
  -OEChem-12282220563D

21 21  0     0  0  0  0  0  0999 V2000
   -1.5026   -1.0876   -0.1151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081    1.1317   -0.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115   -0.0182    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    0.0389   -0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -0.0100   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389    0.0664   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767   -0.0260    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -0.7347    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028    0.6396    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647   -0.9212    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827    0.8383    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -0.8203   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    0.9402   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707   -0.8823   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727    0.8825   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792   -0.9218    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9816    0.8527    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0814   -0.0213    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -2.0293   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672   -1.4689    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878    1.2996    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11815351

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
9
4
6
3
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.03
19 0.27
2 -0.57
20 0.15
21 0.15
4 0.18
6 0.01
8 -0.3
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00B449B700000001

> <PUBCHEM_MMFF94_ENERGY>
-0.1969

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18343021120391217073
11062470 55 13984660356263107846
12897270 3 8286200539466940510
12932764 1 17603300458164381300
14325111 11 18342740706609045190
14390081 3 17060341790425033632
20645464 45 17917997165380295031
20871998 184 18130514153232014871
23402539 116 18409439281479679981
3248919 1 18410294713846437022
369184 2 18342458136294270231

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
6.17
0.93
0.83
5.01
0
0.03
0.18
-1.69
-0.63
-0.03
0.26
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
345.227

> <PUBCHEM_SHAPE_VOLUME>
104.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005439 (2-Butylimidazole)

Structure for CDB005439 (2-Butylimidazole)