Cannabis Compound Database: Showing structure for CDB005982 (4-methylindazole)

820806
  -OEChem-12282222113D

18 19  0     0  0  0  0  0  0999 V2000
    2.0012   -0.7596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.4849    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    0.5186   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -0.8088   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548    0.8109   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574   -1.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    2.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -2.9120    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -0.0563    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    2.3325    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478   -1.5385    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -2.3851    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785    2.9516   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961    2.3815   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949    2.3819    0.8913 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 14  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
820806

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.3
10 0.14
11 0.15
12 0.15
13 0.15
14 0.27
15 0.15
2 -0.71
4 -0.15
5 -0.14
6 -0.15
7 -0.15
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
5 1 2 3 4 8 rings
6 3 4 5 6 7 9 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>
000C864600000001

> <PUBCHEM_MMFF94_ENERGY>
17.0541

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.388

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18410574019558759718
18185500 45 17906173202061048519
193761 8 18194682570962332231
21040471 1 18338797788875884996
23552423 10 18188491401358971918
23559900 14 18055362328206775278
241688 4 18123185968245839643
2748010 2 18194685864917061015
29004967 10 17975417132905900411
5084963 1 18202282489505951706

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
2.84
2.15
0.6
0.85
0.22
0
0.4
0
-0.92
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.624

> <PUBCHEM_SHAPE_VOLUME>
109.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005982 (4-methylindazole)

Structure for CDB005982 (4-methylindazole)