Cannabis Compound Database: Showing structure for CDB005414 (1-propylpyrazole)

12711096
  -OEChem-12282220523D

18 18  0     0  0  0  0  0  0999 V2000
   -0.2838   -0.0263    0.2871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225    1.1321    0.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -0.0088    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501   -0.0182   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112   -0.0114   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399   -1.1338    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851   -0.6676   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538    0.7339   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    0.8837    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -0.8873    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    0.8555   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -0.9043   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464    0.8817    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584   -0.0176   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -0.8930    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -2.1358    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -1.2575   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    1.4815   -0.4455 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  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12711096

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
12
3
4
8
11
10
5
6
7
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.31
16 0.15
17 0.15
18 0.15
2 -0.71
3 0.26
6 -0.3
7 -0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 5 hydrophobe
5 1 2 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00C1F4B800000002

> <PUBCHEM_MMFF94_ENERGY>
0.6752

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15482672364107792954
12897270 3 18411982477032469606
14325111 11 18408886222350533710
14390081 3 18333166180723830052
16714656 1 18410856568461865247
21040471 1 18194670489292921897
21293036 1 18335974337842530271
23552423 10 18189051048255552810
29004967 10 16343707638039030674
369184 2 18410856559692576106
5460574 1 9079117756542620322

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
4.51
1.03
0.72
3.53
0.01
-0.01
0.02
0.65
-0.59
0
0.13
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
304.213

> <PUBCHEM_SHAPE_VOLUME>
95.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005414 (1-propylpyrazole)

Structure for CDB005414 (1-propylpyrazole)