Cannabis Compound Database: Showing structure for CDB005382 (3-Ethyl-2,5-dimethylpyrazine)

25916
  -OEChem-09042104273D

22 22  0     0  0  0  0  0  0999 V2000
    0.5305   -1.0643   -0.2388 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679    1.7075    0.1880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -0.3225   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670   -1.0500   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761    1.0389   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -1.5446    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746   -0.3955    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276    1.8477   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928    0.9659    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -1.1830    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676   -0.4445   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449   -1.9204   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768   -2.2184    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538   -2.0932    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049   -0.7170    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    1.4907    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146    2.8952    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731    1.8305   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    1.5106    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   -0.8261   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104   -1.0941    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451   -2.2445   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  5  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
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  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 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25916

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.14
19 0.15
2 -0.62
3 0.17
4 0.14
5 0.17
7 0.17
8 0.14
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
6 1 2 3 5 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000653C00000003

> <PUBCHEM_MMFF94_ENERGY>
21.1302

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8755656248766609798
161256 15 18269280229943891164
16945 1 18124307465753265724
18185500 45 17767115776094487039
193761 8 18411416236949950836
20871998 184 18201154352032184198
20871998 22 18270976699155603894
21040471 1 18051972515586020180
23552423 10 18261110777140094846
241688 4 18408882923425513896
2748010 2 18341322345083247196
29004967 10 18118963839300212299
5084963 1 17988638627175669202
68250623 7 18335434468774520376

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.62
2.03
0.71
0.86
0.52
0.02
-1.58
0.34
-0.78
0.14
-0.2
-0.12
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.803

> <PUBCHEM_SHAPE_VOLUME>
115.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005382 (3-Ethyl-2,5-dimethylpyrazine)

Structure for CDB005382 (3-Ethyl-2,5-dimethylpyrazine)