Cannabis Compound Database: Showing structure for CDB005553 (1,6-Dimethyl-1H-indazole)

21753094
  -OEChem-12282221163D

21 22  0     0  0  0  0  0  0999 V2000
    1.7018    0.6678   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488   -0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    0.3162   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   -1.0741    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867    1.0856   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    0.3942   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -1.7542    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -1.4331    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406   -1.0014   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380    2.0094    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822    1.1647    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477    2.1698    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015   -2.8391    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -2.4230    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -1.5245    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    1.9684   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    2.5232   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900    2.5187    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300    1.3121    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557    2.1456   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596    0.6374   -0.5626 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 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  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 13  1  0  0  0  0
  8 14  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>
21753094

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.31
10 0.26
11 0.14
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.71
3 -0.15
5 -0.15
6 -0.14
7 -0.15
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
014BED0600000001

> <PUBCHEM_MMFF94_ENERGY>
20.3802

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.314

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8545851146637712035
12524768 44 18408887321566762495
13380535 21 18337969981084466029
13380535 76 18411131476285971690
14325111 11 18410855460539774337
14648413 74 18410015429039270586
15775835 57 18335147474606559476
16945 1 18338517426248263719
193761 8 18338516464159862599
19973954 147 18410858793028064753
21040471 1 18410574019521803974
21501502 16 18338794623389983855
23402655 69 18197202673652586253
23552423 10 18334857250871247950
23559900 14 18342470206091596846
241688 4 17260193189939499819
2748010 2 18338520840747173255
5084963 1 18130501916721910515
528886 8 18339356375184712267
7364860 26 18343302557177426222

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.99
1.99
0.6
1.03
0.09
0
1.4
0
-0.44
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.313

> <PUBCHEM_SHAPE_VOLUME>
122.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005553 (1,6-Dimethyl-1H-indazole)

Structure for CDB005553 (1,6-Dimethyl-1H-indazole)