Cannabis Compound Database: Showing structure for CDB005958 (3,4-dimethyl pyrazole)

137735
  -OEChem-10091910143D

15 15  0     0  0  0  0  0  0999 V2000
    0.9433    1.0396   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.0041    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    0.6687   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -0.7048   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    1.6591    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -1.0588    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346   -1.6079   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    2.5342    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674    1.9979   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    1.2343    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261    1.9769   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -2.0459    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991   -1.3845   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -2.6550   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -1.5005    0.9277 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 11  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  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  9  1  0  0  0  0
  5 10  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
M  END
> <PUBCHEM_COMPOUND_CID>
137735

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.3
11 0.27
12 0.15
2 -0.71
3 -0.33
4 -0.18
5 0.18
6 0.14
7 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 acceptor
5 1 2 3 4 6 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>
2

> <PUBCHEM_CONFORMER_ID>
00021A0700000001

> <PUBCHEM_MMFF94_ENERGY>
2.8606

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 17908989055724615791
20096714 4 18122626050402282824
21040471 1 18194682562140074692
23552423 10 18260555502531037078
29004967 10 17903357352814105787

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
1.96
1.84
0.59
0.12
0.77
0
-0.56
0
0.57
0
0.03
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
271.499

> <PUBCHEM_SHAPE_VOLUME>
81.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005958 (3,4-dimethyl pyrazole)

Structure for CDB005958 (3,4-dimethyl pyrazole)