Cannabis Compound Database: Showing structure for CDB005435 (1,5-diethylpyrazole)

23006153
  -OEChem-12282220563D

21 21  0     0  0  0  0  0  0999 V2000
    0.5927    0.0922    0.2313 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -0.8703    0.4269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -0.3666   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    0.5134   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    1.4599    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -1.7236   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    0.6733    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376    2.1991   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774   -1.9774    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107    1.5028   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070    0.0895   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    1.9709    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    1.4395    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -2.4285   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -0.2961    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241    1.3208    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719    1.1175    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    1.7101   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    3.2273   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523    2.2347   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -2.9229    0.0805 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  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  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
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23006153

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
7
8
9
3
4
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.31
14 0.15
2 -0.71
21 0.15
3 -0.33
4 0.18
5 0.26
6 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
5 1 2 3 6 9 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>
015F0BC900000002

> <PUBCHEM_MMFF94_ENERGY>
1.6259

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
21040471 1 18196646517477336816
29004967 10 18049724018734041499
5084963 1 18271507763382063207
528862 383 18335138695751435241

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
2.57
2.38
0.81
0.8
0.65
-0.02
-1.78
0.14
-0.65
-0.1
0.04
-0.16
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
346.523

> <PUBCHEM_SHAPE_VOLUME>
108

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005435 (1,5-diethylpyrazole)

Structure for CDB005435 (1,5-diethylpyrazole)