Cannabis Compound Database: Showing structure for CDB005408 (2,3-Dimethyl-4-ethylpyridine)

524817
  -OEChem-12282220513D

23 23  0     0  0  0  0  0  0999 V2000
   -1.8350    0.9906    0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    0.2771   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409   -0.7071   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.0782   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -0.3017    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    1.6177   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145   -2.1531   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364   -0.2507    0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    1.9191    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -1.3137    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606   -0.9788   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461    0.7126   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    2.4125   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -2.3802    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292   -2.8133    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -2.4448   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    0.6770    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -0.5139    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   -1.0374    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -1.9012    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -0.8210    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -1.9781   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920    2.9493    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  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 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  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 23  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>
524817

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.14
13 0.15
2 -0.14
23 0.15
3 -0.14
4 0.14
5 0.17
6 -0.15
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>
1

> <PUBCHEM_CONFORMER_ID>
0008021100000001

> <PUBCHEM_MMFF94_ENERGY>
24.7402

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341325664966171616
12423570 1 16620651261096293373
13380535 76 18122054317456902173
16945 1 18338242539804262653
18185500 45 17834398204028357150
193761 8 17978514126675710247
20645464 45 17917419918129487858
20653085 51 12175339283635118794
20871998 184 18343299279874883894
21040471 1 18050013185828387148
23552423 10 17541944633689445207
241688 4 18410858806108353625
2748010 2 18411703192183202884
369184 2 16272205280182606926
5084963 1 18059587904886903610
53812654 25 17984699180013428758

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
3.39
2.06
0.73
1.19
0.1
0.03
-0.8
0.69
-0.67
-0.09
0.26
-0.04
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
408.769

> <PUBCHEM_SHAPE_VOLUME>
117.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005408 (2,3-Dimethyl-4-ethylpyridine)

Structure for CDB005408 (2,3-Dimethyl-4-ethylpyridine)