Cannabis Compound Database: Showing structure for CDB005434 (3,5-diethylpyrazole)

4306367
  -OEChem-12282220563D

21 21  0     0  0  0  0  0  0999 V2000
   -0.6141    1.2210    0.3466 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    1.2723    0.3791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    0.1228   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902    0.1610   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -0.1179   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -0.5938   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -0.1504   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -0.9265    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -0.9885    0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902    0.8353   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442   -0.6570   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -1.5279   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003    0.7756   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644   -0.6955   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    1.9725    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6626   -1.9063    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168   -1.0832    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   -0.4023    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -0.4604    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -1.1960    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693   -1.9444    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4306367

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.3
12 0.15
15 0.27
2 -0.71
3 -0.33
4 0.11
5 0.18
6 -0.15
7 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 8 hydrophobe
1 9 hydrophobe
5 1 2 3 4 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0041B5BF00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.6831

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17846781814450218239
10857977 72 18131064918151674770
11769659 78 17821442469445123386
12897270 3 12107784120682304615
12932764 1 18411698832865172565
14390081 3 11527951153373918195
15310529 11 17895193324390396164
20281407 28 18259988192832161571
23402655 69 10881943048667975339
23552423 10 18193552508999831180
2748010 2 17700704951569841260
29004967 10 18272938219177252575
369184 2 14907889458085047630

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
4.76
1.14
0.86
0.2
0.08
0.01
-2.07
-0.8
-0.06
-0.26
0.01
-0.08
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
347.772

> <PUBCHEM_SHAPE_VOLUME>
106.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005434 (3,5-diethylpyrazole)

Structure for CDB005434 (3,5-diethylpyrazole)