Cannabis Compound Database: Showing structure for CDB005415 (3-Propylpyrazole)

201990
  -OEChem-12282220523D

18 18  0     0  0  0  0  0  0999 V2000
    0.9831   -1.0205   -0.1402 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569   -0.7722    0.2094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    0.0460   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -0.0253    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    0.1047   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709   -0.0541    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    1.1600   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007    0.5614    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    0.9363   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   -0.8228   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713   -0.9209    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247    0.8383    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438    0.8468   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -0.9260   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -0.1059    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    2.2107   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935   -1.9847   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    1.0416    0.5344 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 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
201990

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.3
16 0.15
17 0.27
18 0.15
2 -0.71
3 0.18
5 -0.33
7 -0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
1 6 hydrophobe
5 1 2 5 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>
2

> <PUBCHEM_CONFORMER_ID>
0003150600000001

> <PUBCHEM_MMFF94_ENERGY>
0.4921

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17312821593597644357
14325111 11 18412545435739342691
14390081 3 12967133791885587443
20871998 22 17912650107597161862
21040471 1 18196650911613775124
29004967 10 18260546710347600408
5460574 1 9151175350580561269

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
4.54
0.98
0.73
3.38
0.03
0.02
-0.09
-0.7
-0.53
0
0.15
0.02
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
306.851

> <PUBCHEM_SHAPE_VOLUME>
93.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005415 (3-Propylpyrazole)

Structure for CDB005415 (3-Propylpyrazole)