Cannabis Compound Database: Showing structure for CDB005437 (Pyrazole, 3,4,4,5-tetramethyl-)

140471
  -OEChem-12282220563D

21 21  0     0  0  0  0  0  0999 V2000
   -0.7119    1.5643    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116    1.5644    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6725    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214    0.3330    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.5127    1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.5128   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -0.0484   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -0.0481   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -2.1568    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843   -2.1568    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -0.8839    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -0.8839   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -2.1567   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838   -2.1569   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -0.6375   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914    0.8471   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907   -0.6401    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902   -0.6439    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    0.8475    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -0.6331   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  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
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
140471

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.45
2 -0.45
3 0.12
4 0.33
5 0.33
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 3 6 7 hydrophobe
5 1 2 3 4 5 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000224B700000001

> <PUBCHEM_MMFF94_ENERGY>
22.7334

> <PUBCHEM_FEATURE_SELFOVERLAP>
21.635

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14825146487752038420
13024252 1 17676485073053391878
137420 1 12977035988909600171
16945 1 18410575084663111398
18185500 45 16745368839175671243
21040471 1 18194402418603375201
23552423 10 17899704461833375634
29004967 10 18272380741091307091
5084963 1 18408885135291401641
5943 1 15360252906906690563

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
2.53
1.64
0.98
0
0.03
0
0.31
0
0
0
0
-0.57
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
351.731

> <PUBCHEM_SHAPE_VOLUME>
107.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005437 (Pyrazole, 3,4,4,5-tetramethyl-)

Structure for CDB005437 (Pyrazole, 3,4,4,5-tetramethyl-)