Cannabis Compound Database: Showing structure for CDB005460 (1,4-Dimethylpyrazole)

136836
  -OEChem-12282220593D

15 15  0     0  0  0  0  0  0999 V2000
    1.0607    0.1629   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769   -1.1507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    0.1173   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    0.9651    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -1.1724    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    0.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    0.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    2.0443    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624   -2.1286    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337    1.3517   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -0.3435   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835    0.7169    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208    0.2090    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209    0.2088   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    1.6912   -0.0002 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  7  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  8  1  0  0  0  0
  5  9  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
M  END
> <PUBCHEM_COMPOUND_CID>
136836

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.31
2 -0.71
3 -0.18
4 -0.3
5 0.14
6 0.18
7 0.26
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 2 3 4 5 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>
0002168400000001

> <PUBCHEM_MMFF94_ENERGY>
4.2155

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18273492381622636433
16714656 1 18408888468328396212
20096714 4 18411700997470712665
21040471 1 18410856576830221249
23552423 10 18260831548637281134
29004967 10 18041288685795260889
5460574 1 9223232944550027841

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
2.94
1.19
0.59
0.08
0.27
0
-0.86
0
0.02
0
-0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.397

> <PUBCHEM_SHAPE_VOLUME>
83.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005460 (1,4-Dimethylpyrazole)

Structure for CDB005460 (1,4-Dimethylpyrazole)