Cannabis Compound Database: Showing structure for CDB005403 (2,6-Diethylpyridine)

136745
  -OEChem-12282220503D

23 23  0     0  0  0  0  0  0999 V2000
    0.0000    0.6328    0.4972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -0.0466    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487   -0.0467    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    0.6995    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.6985    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -1.3665   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023   -1.3667   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -2.0320   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109    1.4139   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    1.4139   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982    0.0204    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617    1.4407    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983    0.0186    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626    1.4388    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -1.8768   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -1.8771   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -3.0667   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    2.1291   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342    1.9618   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1154    0.7010   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152    0.7018   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350    1.9610   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    2.1298   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  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  2  0  0  0  0
  4  9  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
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 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>
136745

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
6
3
2
8
4
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
15 0.15
16 0.15
17 0.15
2 0.17
3 0.17
4 0.14
5 0.14
6 -0.15
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 9 hydrophobe
6 1 2 3 6 7 8 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>
0002162900000001

> <PUBCHEM_MMFF94_ENERGY>
15.6752

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18340483344422464534
100427 49 16899056959408521403
10149128 76 18336542720687247541
11206711 2 18127403669096067319
12138202 97 18130514144657326462
12716758 59 18200881806656192698
13380535 21 18341629121564676899
15775835 57 18261397796925320652
16945 1 17918275350396200298
20653085 51 18189631590801356404
21028194 46 18410575101874700696
21040471 1 18342735243162809378
21524375 3 18409162220821883915
23211744 41 17968382243137363297
23552423 10 18340486643163303351
241688 4 16828693111483311531
2748010 2 18342184366246613830
369184 2 15937235858771988578
81228 2 17765992079442927578

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.11
1.96
0.83
0
0.66
0.05
-2.93
0.57
0
0.43
0
-0.17
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
402.402

> <PUBCHEM_SHAPE_VOLUME>
119.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005403 (2,6-Diethylpyridine)

Structure for CDB005403 (2,6-Diethylpyridine)