Cannabis Compound Database: Showing structure for CDB006128 (2-Ethyl-3,5-dimethylpyridine )

70752
  -OEChem-12282223173D

23 23  0     0  0  0  0  0  0999 V2000
    0.0878   -1.4370   -0.2694 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124   -0.2956   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698    0.9679   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -0.4614   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050    1.0664    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.0853    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    2.1980   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284   -0.6374    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   -1.3017   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570   -0.0139    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551   -1.3547   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154    0.3661   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737    2.0376    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    2.1471    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    2.3560   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    3.0895    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101    0.2324    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -0.7780    0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619   -1.5149    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983   -2.2358   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -0.8688   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964   -0.0058    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699    0.8903   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 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>
70752

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.14
13 0.15
2 0.17
20 0.15
3 -0.14
4 0.14
5 -0.15
6 -0.14
7 0.14
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
6 1 2 3 5 6 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>
0001146000000003

> <PUBCHEM_MMFF94_ENERGY>
21.5665

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18259985954979938746
10219947 1 18341332214696436747
10857977 72 18340478985215087034
12423570 1 9331284683742236519
15310529 11 17022906752388549486
16945 1 18412268319869672463
193761 8 17907299101967930135
20653091 64 18190738841664709866
21040471 1 18052263087440568357
21501502 16 18195528327305750903
23402655 69 18051959348203196069
23552423 10 18046067334933042940
241688 4 17836384652109367866
2748010 2 18194969771066865799
29004967 10 18410863122381550907
369184 2 18337381661017833098
5084963 1 18131637776710640563
528862 383 18263080083975238408

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.09
1.72
0.73
0.62
0.73
-0.05
-0.82
-0.84
-0.43
0.09
-0.25
-0.06
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.485

> <PUBCHEM_SHAPE_VOLUME>
118.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006128 (2-Ethyl-3,5-dimethylpyridine )

Structure for CDB006128 (2-Ethyl-3,5-dimethylpyridine )