Cannabis Compound Database: Showing structure for CDB005404 (3,5-Diethylpyridine)

12201444
  -OEChem-12282220503D

23 23  0     0  0  0  0  0  0999 V2000
   -0.0001    2.0145    0.3464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027    0.0163   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    0.0161   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   -0.6675   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -0.6672   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.6488   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489    1.3354    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    1.3353    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239   -1.3673    0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248   -1.3668    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    0.0576   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -1.4009   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -1.4006   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532    0.0582   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6858   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    1.9072    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    1.9070    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199   -2.1319    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   -1.8547    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741   -0.6540    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754   -0.6533    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -1.8539    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212   -2.1317    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  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 15  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>
12201444

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
9
2
3
10
6
5
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
15 0.15
16 0.15
17 0.15
2 -0.14
3 -0.14
4 0.14
5 0.14
6 -0.15
7 0.16
8 0.16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00BA2DE400000001

> <PUBCHEM_MMFF94_ENERGY>
17.6783

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410012126510087243
10857977 72 18200865197806746938
11769659 78 17967529073358813698
14128692 85 18187370921637423598
16945 1 17918275350396161367
20645477 70 18268425914242588791
20653091 64 18335988648510192432
20871998 184 18058724693959768854
20871998 22 18200889404079169966
21040471 1 17045416237953468821
23500284 5 18262237698933130387
23552423 10 18334299794228451692
2748010 2 18342730814967397556
29004967 10 18266459991377307393
5084963 1 17749107789881546215
528862 383 18196368349667564132
81228 2 18126288532171877705

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.34
1.8
0.83
0
0.62
0.03
-2.9
0.67
0
0.4
0
-0.18
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.305

> <PUBCHEM_SHAPE_VOLUME>
118.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005404 (3,5-Diethylpyridine)

Structure for CDB005404 (3,5-Diethylpyridine)