Cannabis Compound Database: Showing structure for CDB005433 (5-methyl-1-propylpyrazole)

21859706
  -OEChem-12282220553D

21 21  0     0  0  0  0  0  0999 V2000
   -0.2012    0.2397    0.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764    1.4492    0.1664 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    0.1519    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324    0.1719   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427   -0.7984    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    0.0680   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -0.2283   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -2.2109    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    1.1569   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    0.9997    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -0.7617    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    1.0970   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -0.6557   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -0.8655    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728    0.9035    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392    0.0870   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -0.7388   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344   -2.4001   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -2.4958    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -2.8713   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    1.9652   -0.3545 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 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  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>
21859706

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.31
17 0.15
2 -0.71
21 0.15
3 0.26
5 -0.33
7 -0.15
8 0.18
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
5 1 2 5 7 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>
014D8D7A00000002

> <PUBCHEM_MMFF94_ENERGY>
2.4843

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18412259545425527658
12897270 3 18411983598135030372
13024252 1 14779266427504561829
14325111 11 18410012092018518964
15310529 11 16805311184985270153
16714656 1 18410012152042507593
20201158 50 17918277545588770694
20645464 45 17988060284259633760
20871998 184 18200038485121699606
20871998 22 17617378823794903891
21040471 1 18338506456996624987
23235685 24 18410289177391038069
23552423 10 18044091491242421372
29004967 10 16128657457270767424
369184 2 18272652350554499568

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
4.13
1.61
0.71
4.01
0.74
0
-0.6
0.6
-0.95
-0.04
0.12
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
345.373

> <PUBCHEM_SHAPE_VOLUME>
108.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005433 (5-methyl-1-propylpyrazole)

Structure for CDB005433 (5-methyl-1-propylpyrazole)