Cannabis Compound Database: Showing structure for CDB005635 (N-Ethylimidazole)

81540
  -OEChem-12282221313D

15 15  0     0  0  0  0  0  0999 V2000
    0.2799   -0.0224    0.2696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    0.7097   -0.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    0.0069    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    0.0445   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823   -1.1396    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    1.0633    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -0.6623   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    0.8876    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -0.8807    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903   -0.8360   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    0.0659   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    0.9326   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -2.1404    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    2.0794    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306   -1.2371   -0.4192 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  6  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81540

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.05
13 0.15
14 0.15
15 0.15
2 -0.57
3 0.26
5 -0.3
6 0.04
7 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 2 6 cation
5 1 2 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00013E8400000001

> <PUBCHEM_MMFF94_ENERGY>
0.7534

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410859866780444807
20096714 4 18187363194922692592
21040471 1 18267012860852574473
23552423 10 18188489064844301234
24536 1 17346594192582293432
29004967 10 16272207505044335546
5460574 1 9727638310423308898

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
2.95
1.09
0.73
1.5
0
0.01
0.02
0.53
-0.42
-0.01
0.24
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
267.245

> <PUBCHEM_SHAPE_VOLUME>
82.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005635 (N-Ethylimidazole)

Structure for CDB005635 (N-Ethylimidazole)