Cannabis Compound Database: Showing structure for CDB005419 (1-ethyl-5-methylpyrazole)

12295520
  -OEChem-12282220533D

18 18  0     0  0  0  0  0  0999 V2000
   -0.2499    0.2606    0.2510 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    1.4431    0.1572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    0.2355    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549   -0.8146    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -0.2997   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373    0.2880   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -2.2075    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335    1.0945   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -0.6662    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622    1.0943    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980   -0.8509   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    1.1997   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    0.2755   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -0.5666   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -2.3632   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670   -2.9042   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -2.4746    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    1.8708   -0.2906 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  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12295520

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.31
11 0.15
18 0.15
2 -0.71
3 0.26
4 -0.33
5 -0.15
7 0.18
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 2 4 5 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00BB9D6000000002

> <PUBCHEM_MMFF94_ENERGY>
2.8729

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18127127476976648639
21040471 1 18338519771437537928
23552423 10 17831313704529687102
29004967 10 18263934254080351881
5084963 1 18273214218107597033

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
2.67
1.74
0.72
1.41
0.87
-0.02
-0.64
-0.48
-0.46
0.05
0.2
-0.02
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
307.956

> <PUBCHEM_SHAPE_VOLUME>
95

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005419 (1-ethyl-5-methylpyrazole)

Structure for CDB005419 (1-ethyl-5-methylpyrazole)