Cannabis Compound Database: Showing structure for CDB005416 (3,4,5-Trimethylpyrazole)

138528
  -OEChem-12282220523D

18 18  0     0  0  0  0  0  0999 V2000
   -0.5804    1.4206   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    1.4435    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -0.6954   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102    0.1637   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    0.1480    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -2.1683   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -0.0694    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097   -0.2427    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    2.3051   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238   -2.5529   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -2.5774   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822   -2.5518    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    0.8488    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904   -0.4509   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -0.8046    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    0.6169    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -0.9677    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801   -0.7003   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  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
M  END
> <PUBCHEM_COMPOUND_CID>
138528

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.3
2 -0.71
3 -0.18
4 -0.33
5 0.11
6 0.18
7 0.18
8 0.18
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 acceptor
5 1 2 3 4 5 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>
00021D2000000001

> <PUBCHEM_MMFF94_ENERGY>
4.3832

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410014329680642974
21040471 1 18266740379537414021
23552423 10 17901959547270753126
29004967 10 18336272253743046817
5084963 1 18202563977404539481

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
2.72
1.71
0.6
0.1
0.6
0
-0.08
0
-0.02
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
313.46

> <PUBCHEM_SHAPE_VOLUME>
94.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005416 (3,4,5-Trimethylpyrazole)

Structure for CDB005416 (3,4,5-Trimethylpyrazole)