Cannabis Compound Database: Showing structure for CDB005407 (4-Ethyl-2,6-dimethylpyridine)

37580
  -OEChem-10031913203D

23 23  0     0  0  0  0  0  0999 V2000
    1.7440    0.0001    0.1295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -0.0002   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910    0.0001   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    1.2025   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -1.2027   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    1.1488    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399   -1.1487    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829    0.0001    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122    2.4199    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119   -2.4200    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763    0.8744   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766   -0.8740   -1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    2.1539   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   -2.1541   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538   -0.8856    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571    0.0003    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    0.8856    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    2.2197    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    3.0102   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    3.0105    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -3.0123   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -2.2200    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448   -3.0085    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37580

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.14
13 0.15
14 0.15
2 -0.14
3 0.14
4 -0.15
5 -0.15
6 0.17
7 0.17
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
6 1 2 4 5 6 7 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>
1

> <PUBCHEM_CONFORMER_ID>
000092CC00000001

> <PUBCHEM_MMFF94_ENERGY>
19.3376

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338233885508289516
161256 15 18336265660789139781
16945 1 18410848867358637302
20645477 70 18410002239997006279
20871998 22 18054514599275517822
21040471 1 17977942719915930340
23552423 10 18412258467256906575
241688 4 17906730306664044664
2748010 2 18051678954734570206
29004967 10 18334857177988490891
528862 383 18336258020031556211
81228 2 17330548748762490408

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
3.61
2.38
0.72
3.12
0
0.02
0
0.61
-2.42
0.13
0.28
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.878

> <PUBCHEM_SHAPE_VOLUME>
118.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005407 (4-Ethyl-2,6-dimethylpyridine)

Structure for CDB005407 (4-Ethyl-2,6-dimethylpyridine)