Cannabis Compound Database: Showing structure for CDB006127 (2,4-Diethylpyridine)

13751578
  -OEChem-12282223173D

23 23  0     0  0  0  0  0  0999 V2000
    1.2509    1.3092   -0.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050    0.0429    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -0.6321    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    0.0270    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -0.6809    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175   -0.6452    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660    1.3636   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -1.3345   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -1.3959   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    1.9458   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -1.3616    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    0.0992    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    0.0457    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -1.3998    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252   -1.6775    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    1.9295   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724   -0.6240   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901   -1.8170   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269   -2.1038   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517   -2.1573   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214   -1.8898   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1128   -0.6906   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    2.9733   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  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  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  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
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13751578

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
9
15
11
16
4
3
6
7
14
10
5
17
2
8
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.16
15 0.15
16 0.15
2 -0.14
23 0.15
3 0.14
4 0.17
5 0.14
6 -0.15
7 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
1 9 hydrophobe
6 1 2 4 6 7 10 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>
00D1D51A00000001

> <PUBCHEM_MMFF94_ENERGY>
16.8177

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18041276569555245543
11769659 78 17988920076382712591
12138202 97 17903353710597196197
12716758 59 17905607696918545234
14128692 85 18411986874794118000
161256 15 18409165549653965128
16945 1 17822009808875869473
20645477 70 18193266628078368847
20653085 51 13190337916151217591
20711985 344 18115862997361251641
20871998 184 18198063586128275655
20871998 22 18411984658686185714
21040471 1 17037544829936358625
23552423 10 18114187414781396648
241688 4 18334857182072806185
2748010 2 18334849524188282629
29004967 10 18188771798288309537
369184 2 15481810295594453330
449060 23 18342742892352084822
5084963 1 18272088296625795347

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.27
1.83
0.83
0.16
0.66
-0.04
-2.88
-0.67
-0.06
-0.4
-0.01
-0.18
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.012

> <PUBCHEM_SHAPE_VOLUME>
118.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006127 (2,4-Diethylpyridine)

Structure for CDB006127 (2,4-Diethylpyridine)