Cannabis Compound Database: Showing structure for CDB005956 (4-ethylpyrazole)

12933274
  -OEChem-12282222083D

15 15  0     0  0  0  0  0  0999 V2000
    1.7428    0.6572    0.2017 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282   -0.6839    0.1861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291   -0.0093   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    0.0262   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220   -0.0595    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    1.1330   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809   -1.0638   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006    0.8722   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -0.8831   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -0.9507    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -0.0860    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    0.8202    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830    2.1930   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   -2.1199   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    1.1890    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12933274

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.3
13 0.15
14 0.15
15 0.27
2 -0.71
3 0.18
4 -0.18
6 -0.3
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
1 5 hydrophobe
5 1 2 4 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>
00C5589A00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0332

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18199746002074840997
21040471 1 18268144451664859348
24536 1 17458057171005420549
29004967 10 18260548904959779209
5460574 1 9655579616905395223

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
2.93
1.07
0.73
1.42
0.03
0.01
-0.11
-0.56
-0.4
0
0.27
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
268.581

> <PUBCHEM_SHAPE_VOLUME>
82.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005956 (4-ethylpyrazole)

Structure for CDB005956 (4-ethylpyrazole)