Cannabis Compound Database: Showing structure for CDB005981 (2-methylindazole)

138364
  -OEChem-12282222113D

18 19  0     0  0  0  0  0  0999 V2000
    1.9116   -0.0349    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    1.1182    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400   -0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -1.1647    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -1.4958   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530    1.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    0.0102   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448   -0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332    0.7303   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760   -2.1577    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -2.5764   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665    2.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529   -1.0076   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    0.5388   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823    0.5392    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -1.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    1.2488   -0.0001 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  8  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  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>
138364

> <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
4 0.29
5 -0.3
6 -0.15
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 5 rings
6 3 4 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>
1

> <PUBCHEM_CONFORMER_ID>
00021C7C00000001

> <PUBCHEM_MMFF94_ENERGY>
25.8071

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.355

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339913913352662272
12897270 3 18411417319191545061
13024252 1 15791733001096159633
14325111 11 18410855439017400128
16945 1 18410575084736957927
18185500 45 18266176313077099135
193761 8 17329992395773418541
20871998 184 18201724010803831551
21040471 1 18266741289991288033
23235685 24 18340200795904383241
23402655 69 18196072362946361965
23552423 10 18188491401179454958
2748010 2 18122623031087577703
29004967 10 18410579504226774107
369184 2 18410289203065792394
5084963 1 18272370905500102883
528886 8 18411412891286010715

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.91
1.53
0.6
2.05
0.01
0
-0.1
0
-0.54
0
-0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
425.084

> <PUBCHEM_SHAPE_VOLUME>
109.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005981 (2-methylindazole)

Structure for CDB005981 (2-methylindazole)