Cannabis Compound Database: Showing structure for CDB005980 (3-methylindazole)

820804
  -OEChem-12282222113D

18 19  0     0  0  0  0  0  0999 V2000
    1.8288    0.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    1.7949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587   -0.3376    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851    1.2010   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274   -1.3502   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -1.2941    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    0.0304   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622   -2.5869    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376    1.4454   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    2.1939   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226   -0.8934    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517   -1.9890    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533   -1.9865   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339   -2.1295    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592    0.1393   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
820804

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.3
10 -0.15
11 0.15
12 0.27
13 0.15
17 0.15
18 0.15
2 -0.71
4 -0.33
5 0.29
6 -0.15
7 -0.15
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
5 1 2 3 4 5 rings
6 3 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000C864400000001

> <PUBCHEM_MMFF94_ENERGY>
24.7994

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.429

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16042215725901265135
14128692 85 18411143532433167062
16945 1 18194682798357871301
18185500 45 17908422811531116095
21040471 1 18410856581209766469
23552423 10 18261114131293450566
23559900 14 18053945057623580558
241688 4 18408602539417858777
2748010 2 18410571790454831029
29004967 10 18191308375618301699
369184 2 15123217793614716174
5084963 1 18273210881044641195

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.27
1.83
0.6
0.53
0.11
0
-0.72
0
0.05
0
-0.02
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
427.255

> <PUBCHEM_SHAPE_VOLUME>
108.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005980 (3-methylindazole)

Structure for CDB005980 (3-methylindazole)