Cannabis Compound Database: Showing structure for CDB005721 (2,6-Diethylbiphenyl)

13956251
  -OEChem-12282221433D

34 35  0     0  0  0  0  0  0999 V2000
    0.5743    0.0000   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    1.2079   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -1.2081   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    2.5242   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -2.5243   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725    0.0004   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    1.2075   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715   -1.2084   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690   -0.0006   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151    3.0318    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -3.0318    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873    0.0004   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525    0.0002    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820    0.0005   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473    0.0001    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620    0.0003   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    3.2676   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728    2.4917   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740   -2.4912   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -3.2678   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    2.1401   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293   -2.1412   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550   -0.0008   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167    2.3561    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    4.0063    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    3.1573    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547   -3.1578    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846   -4.0061    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -2.3559    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    0.0005   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    0.0000    1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    0.0005   -2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -0.0001    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480    0.0003   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13956251

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.14
21 0.15
22 0.15
23 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.14
5 0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 11 hydrophobe
6 1 2 3 7 8 9 rings
6 6 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00D4F49B00000001

> <PUBCHEM_MMFF94_ENERGY>
48.4569

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18126857001422050900
108231 29 18410579504458765722
10967382 1 18410578392014867126
12236239 1 17703792517965459991
13140716 1 18266457788676224306
13965767 371 16911478795408641529
14251717 144 18410290324305652727
15309172 13 18334298698890361303
15490181 8 17693075771144969416
15852999 172 17475195438914943965
16945 1 18202002118599619230
18186145 218 18412830204628928574
18219364 16 18261957439716571955
19010151 120 18201705237401112070
19049666 15 17751353972357919813
193761 8 12645405204744874020
20201158 50 18114181887158642571
20511035 2 17908987947886667836
20645477 70 18338789006169237039
21501502 16 17903642117988797278
21639500 275 18268701874043077501
22112679 90 17774997943110090645
22802520 49 17606108490470859413
2334 1 18266180719782395974
23388829 49 18270964535712970616
23402539 116 18271804597499460638
23419403 2 13992623028087881141
23728640 28 15307863922697149219
238 59 18190715683459675559
25 1 18409166623189775231
2748010 2 17619915397367862476
3060560 45 18337377327343136343
3250762 1 17762339519279713160
34934 24 18127413354342538073
350125 39 17400932284934654928
474 4 17843671412135953984
5255222 1 17831312957337077420
568465 68 18187662313540685523
589210 1 17689996056455508336
63268167 104 18342736351111468813
77492 1 17703792517896888221
81228 2 16751535991263928979
8272917 22 18340213977649560223

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
4.79
2.93
1.2
1.78
0
0.07
0
-0.72
-1.53
1.19
0.75
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.621

> <PUBCHEM_SHAPE_VOLUME>
175.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005721 (2,6-Diethylbiphenyl)

Structure for CDB005721 (2,6-Diethylbiphenyl)