Cannabis Compound Database: Showing structure for CDB005436 (4-Ethyl-3,5-dimethyl-1H-pyrazole)

572877
  -OEChem-12282220563D

21 21  0     0  0  0  0  0  0999 V2000
    1.5215    0.9844   -0.2299 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793   -0.3110   -0.2393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399   -0.0580    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -0.3897    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027    1.1898    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381   -0.9430    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089   -0.5990   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    2.5408    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -2.4143    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -1.2976    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798    0.4072    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331    1.6779   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    0.3045   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345   -0.8425   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -1.4190   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990    3.2956   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    2.5856   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058    2.8145    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924   -2.8472   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922   -2.7387    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -2.8322   -0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  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>
572877

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.3
12 0.27
2 -0.71
3 -0.18
4 0.18
5 -0.33
6 0.11
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
1 7 hydrophobe
5 1 2 3 5 6 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>
0008BDCD00000001

> <PUBCHEM_MMFF94_ENERGY>
2.3833

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18266181625687776760
18185500 45 18342459235790288119
193761 8 18050006593195817600
20871998 184 17260466972761898719
21040471 1 17905610260671168520
23552423 10 17973458602276097222
2748010 2 18194130835052346326
29004967 10 18408328799772122227
5084963 1 17913776295160765891

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
2.48
2.41
0.71
0.37
1.34
0
-0.53
-0.11
-0.61
0.44
-0.05
0.2
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.122

> <PUBCHEM_SHAPE_VOLUME>
107.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005436 (4-Ethyl-3,5-dimethyl-1H-pyrazole)

Structure for CDB005436 (4-Ethyl-3,5-dimethyl-1H-pyrazole)