Cannabis Compound Database: Showing structure for CDB005720 (2,2'-Diethyl-1,1'-biphenyl)

83081
  -OEChem-12282221433D

34 35  0     0  0  0  0  0  0999 V2000
   -0.7170   -0.1051    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    0.1052    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521    0.6252   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521   -0.6252   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    1.6528   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071   -1.6529   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -1.0573    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589    1.0573    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291    0.4036   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291   -0.4036   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359   -1.2791    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358    1.2790    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    3.0382   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -3.0382   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709   -0.5486    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    0.5486    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    1.3750   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462    1.7050   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -1.3749   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -1.7050   -2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -1.6316    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    1.6316    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    0.9662   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933   -0.9662   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -2.0192    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    2.0192    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    3.3715   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637    3.7644   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    3.0668    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -3.3717   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -3.7644   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -3.0669    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431   -0.7206    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    0.7207    0.4043 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  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83081

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 -0.15
15 -0.15
16 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.14
33 0.15
34 0.15
4 -0.14
5 0.14
6 0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 14 hydrophobe
6 1 3 7 9 11 15 rings
6 2 4 8 10 12 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>
0001448900000001

> <PUBCHEM_MMFF94_ENERGY>
47.875

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 17703796868778218262
13294875 104 16890866130357775372
13464514 151 17763454024765225300
13839132 238 18044083558327257524
13898156 1 16226340209038911636
14142880 1 16976709912581591328
14817 1 13947726261621141631
15207287 21 18335974337547605251
15219456 202 18412262804952244787
15309172 13 18130504244657488562
15852999 172 17825644704186287487
16945 1 18410856568229724219
17844478 74 18411420613447597104
18175812 5 18338799017141469203
18186145 218 17489592302724954296
18380122 1 18410575076078425679
19049666 15 18122624950832463925
20344682 1 18410855498782867646
20600515 1 17676209104098375277
20645477 70 17775002328514501359
21061003 4 17988371373083374658
21501502 16 18194402190880145441
22802520 49 18193840331980468133
232386 152 17095807740791461163
23388829 49 16681464725042217344
23402539 116 18187070763463272039
23419403 2 16036277293970334138
23526113 38 17692526719663500831
23557571 272 18187092727926017279
23559900 14 18041274388286949786
2748010 2 18338516464127967277
3250762 1 18122626046049124527
4340502 62 17417521527685998607
44249140 249 18342462482516337152
474 4 15983392274859201536
568465 68 18200885083347156730
5845 1 10006352117268849685
77492 1 15769779065077143235
81228 2 18042701506929785229
8272917 22 17202782401355117699

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
4.86
2.56
1.42
0
0
0.02
0
1
0
-1
0
0
1.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.661

> <PUBCHEM_SHAPE_VOLUME>
174.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005720 (2,2'-Diethyl-1,1'-biphenyl)

Structure for CDB005720 (2,2'-Diethyl-1,1'-biphenyl)