Cannabis Compound Database: Showing structure for CDB005528 (1-Methylindazole)

139456
  -OEChem-12282221123D

18 19  0     0  0  0  0  0  0999 V2000
   -1.5400    0.3614    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -0.8793   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325   -0.9300   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -1.6622   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044   -1.2326    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342    1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    1.1521   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -0.1751    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    2.5009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -2.7346   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -2.2607    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702    1.1473    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    2.0891    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444    2.0838   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    1.9542   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5876   -0.3921    0.0003 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  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  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  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139456

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.31
10 -0.15
11 0.15
12 0.15
13 0.15
17 0.15
18 0.15
2 -0.71
3 -0.15
5 -0.15
6 0.14
7 -0.15
8 0.26
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 1 2 3 4 6 rings
6 3 4 5 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>
1

> <PUBCHEM_CONFORMER_ID>
000220C000000001

> <PUBCHEM_MMFF94_ENERGY>
17.7488

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.314

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17268328545240344487
12897270 3 18194963169512253734
14325111 11 18410855434654029957
16945 1 18266740362362819590
18185500 45 18410291410921718506
19973954 147 18337955696081359260
21040471 1 18410856559787580064
23402655 69 18196920103374916573
23552423 10 18261394494047685358
23559900 14 18270973358736177678
2748010 2 18411139121280175542
29004967 10 18335704995984991330
369184 2 15123515821506077446
5084963 1 18129386058401185170
528886 8 18339074882948998136

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.3
1.83
0.6
0.17
0.02
0
-0.68
0
0.31
0
-0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
427.218

> <PUBCHEM_SHAPE_VOLUME>
109.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005528 (1-Methylindazole)

Structure for CDB005528 (1-Methylindazole)