ContaminantDB: Showing structure for CHEM044165: 4,4'-Diiodobiphenyl

76348
  -OEChem-10101915343D

22 23  0     0  0  0  0  0  0999 V2000
    5.5906   -0.0026   -0.0007 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5906   -0.0026    0.0006 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    0.0011   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    0.0012    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    1.1675   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215    1.1674    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -1.1659    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -1.1659   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    1.1667   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164    1.1667    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -1.1665    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -1.1666   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -0.0003    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132   -0.0003   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    2.0911   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222    2.0911    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -2.0890    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -2.0889   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414    2.0844   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413    2.0844    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -2.0848    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -2.0849   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76348

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 0.08
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.08
20 0.15
21 0.15
22 0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 hydrophobe
6 3 5 7 9 11 13 rings
6 4 6 8 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00012A3C00000001

> <PUBCHEM_MMFF94_ENERGY>
43.0361

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18411419527063237047
11401426 45 18409445899697059560
11471102 20 18334855021688009526
12236239 1 18410573985151451153
12251169 10 18410855460128161847
13288520 33 18272090491343378037
13760787 5 18411979179067272597
14144814 61 18410855438653325417
15442244 35 18194683657530808650
15536298 74 18342175570749261760
17802600 8 18410852161593713697
17834072 33 18411417336408363590
17834076 25 18410573989446431439
18186145 218 17822282526419622551
18522853 276 18413670210011546896
200 152 18341889693162092877
20510252 161 17988647329148702473
20645477 70 18262233318071918659
21267235 1 18410582785539570562
23402539 116 18060132146405934517
23402655 69 18408881802560303933
23463225 33 18410573959386987166
23557571 272 17489593333290596440
23559900 14 18272363234857629232
26918003 58 17967817162927636051
34797466 226 17274830190257314428
3545911 37 18410856559645090326
42 15 18333733515875614979
42788 4 18410855460128187781
4463277 17 18410575088958254084
474 4 17823142387768600460
4990 188 18202292385980962046
5104073 3 18338797930514744240
542803 24 15936129659642743012
69090 78 18342173371599646143
9709674 26 18412832390636088935

> <PUBCHEM_SHAPE_MULTIPOLES>
311.98
11.5
1.38
0.71
0
0
0
-0.01
0
0
0
0
0
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.47

> <PUBCHEM_SHAPE_VOLUME>
190.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044165: 4,4'-Diiodobiphenyl

Structure for CHEM044165: 4,4'-Diiodobiphenyl