Cannabis Compound Database: Showing structure for CDB005646 (6-Methyl-2,2'-bipyridine)

639521
  -OEChem-12282221333D

23 24  0     0  0  0  0  0  0999 V2000
    1.1847   -0.8374   -0.1469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264    1.0993   -0.4016 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    0.2682    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    0.0479    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252   -0.6635   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    1.5327    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462    0.5574    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    1.6715    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -1.1644    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -1.8805   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -1.3069    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048   -0.2477   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665    0.9236   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331    2.4051    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    0.6531    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    2.6456    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -1.9922    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -1.7565   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   -2.0649    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325   -2.7655   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805   -2.2407    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842   -0.3360   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    1.7793   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
639521

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.62
10 0.14
11 -0.15
12 -0.15
13 0.16
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.62
21 0.15
22 0.15
23 0.15
3 0.31
4 0.31
5 0.17
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 3 5 6 7 8 rings
6 2 4 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0009C22100000001

> <PUBCHEM_MMFF94_ENERGY>
36.8213

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18339641131674595282
10608611 8 18409161138664679309
10922523 26 18407758148889546173
11471102 20 18413103961407035276
11769659 78 18341609330355298959
12032990 46 18410297990568990351
12932764 1 17632292436257372545
13296908 3 18409731763560855427
13571099 22 18342457023612910460
14144814 61 18411982463931328961
14325111 11 18409728482395693345
15219456 202 18410572911499395393
15442244 35 18269559338393680336
16945 1 18267584804393673484
17844478 74 18260274083288414673
17990270 104 18410011057026294282
18186145 218 18113896027025357197
19591789 44 16181029042953707720
19973954 147 18409730681340048489
200 152 17917985097107638831
20201158 50 18411418410108145314
20279233 1 18408884065854932075
20645477 70 18343016675132058911
20671657 53 18271253699071414398
20871998 22 18057893437837385118
21501502 16 18411422821192506569
21501925 9 18411971447793960362
221490 88 18337117855642404530
23402655 69 18342167861109282293
23559900 14 18337948979475311746
2748010 2 18408882957742794229
5104073 3 18410575089264008809
57812782 119 18408599279611371425
581208 293 18269832171996171152
69090 78 18340762724061887079
7364860 26 18342738554936061344
8809292 202 18334019375697768259
93112 12 18409448076718049055
9709674 26 18336549425057603387

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
6.39
1.8
0.68
1.24
0.1
0.01
1.24
-0.35
-0.98
0.02
0.07
0.01
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
557.564

> <PUBCHEM_SHAPE_VOLUME>
139.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005646 (6-Methyl-2,2'-bipyridine)

Structure for CDB005646 (6-Methyl-2,2'-bipyridine)