Cannabis Compound Database: Showing structure for CDB005459 (1-Ethylpyrazole)

498446
  -OEChem-12282220593D

15 15  0     0  0  0  0  0  0999 V2000
   -0.2407   -0.0291   -0.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    1.1319   -0.0960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460   -0.0175   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -0.0284    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -1.1335   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -0.6623    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    0.7388    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    0.8726   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516   -0.8959   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -0.9211    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826   -0.0201    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    0.8479    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -2.1370   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810   -1.2486    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    1.4895    0.3757 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  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
498446

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.31
13 0.15
14 0.15
15 0.15
2 -0.71
3 0.26
5 -0.3
6 -0.15
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 2 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00079B0E00000001

> <PUBCHEM_MMFF94_ENERGY>
0.8386

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18271240646222599148
21040471 1 18267862968161472116
24536 1 17313096445534285789
29004967 10 18261111846270485970
5460574 1 9655579616842117663

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
2.98
1.09
0.73
1.5
0.01
0.02
0.01
0.53
-0.43
0
0.23
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
266.016

> <PUBCHEM_SHAPE_VOLUME>
82.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005459 (1-Ethylpyrazole)

Structure for CDB005459 (1-Ethylpyrazole)