Cannabis Compound Database: Showing structure for CDB005552 (5,7-Dimethyl-1H-indazole)

589751
  -OEChem-12282221163D

21 22  0     0  0  0  0  0  0999 V2000
    2.0951   -0.5574   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692    0.6048   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336   -0.4162   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078    0.9557    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -1.3579   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617    0.5082    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    1.4358    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -0.8645    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002    1.5229    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -2.8291    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    0.9977   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094    2.5039    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -1.5659    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -1.4164   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    2.5684    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -3.0748   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993   -3.2841    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -3.2850   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516    1.9803   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246    0.3175   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    1.0769    1.0263 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 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  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
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
589751

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.3
10 0.14
11 0.14
12 0.15
13 0.15
14 0.27
15 0.15
2 -0.71
3 -0.15
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0008FFB700000001

> <PUBCHEM_MMFF94_ENERGY>
19.6493

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.388

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338514132145491471
12423570 1 9005407686485140222
13380535 76 18412541028744402326
14325111 11 18410856568509597825
16945 1 18266459802298422085
18185500 45 17114667873979880758
193761 8 17689999363612247585
20645476 183 17896057557979047526
20645477 70 18194957436685565981
20871998 184 17911527797876549934
21040471 1 18338516447048487236
23235685 24 18410851049328916421
23402655 69 18268413656759315093
23552423 10 17900257808366322332
23559900 14 18270973427440174348
241688 4 17041761985272544307
2748010 2 18410016571569188503
5084963 1 18202844331400093089
528862 383 18190172387002287227
528886 8 18410851057950369769
81228 2 17905602555700442675

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.51
2.3
0.6
0.78
1.64
0
-1.67
0
-0.05
0
0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.573

> <PUBCHEM_SHAPE_VOLUME>
122

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005552 (5,7-Dimethyl-1H-indazole)

Structure for CDB005552 (5,7-Dimethyl-1H-indazole)