ContaminantDB: Showing structure for CHEM050325: 2-(3-chlorophenyl)-1,1'-biphenyl

69293962
  -OEChem-10111917153D

32 34  0     0  0  0  0  0  0999 V2000
   -4.0779   -0.0578   -1.9500 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -1.3684    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -0.4532   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761   -0.9357    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    0.9744   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565   -2.7375    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360   -0.9072   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -0.7296   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -0.7248    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -3.1917   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997   -2.2765   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014    1.6591   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    1.6659    1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352   -0.3125   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -0.3077    1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766    3.0354   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482    3.0422    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067   -0.1015    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    3.7269    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   -3.4665    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -0.2093   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546   -0.8936   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032   -0.8809    2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -4.2577   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145   -2.6302   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    1.1355   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044    1.1478    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298   -0.1432    2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441    3.5685   -2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    3.5807    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    0.2236    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    4.7985    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  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 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69293962

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 2 3 6 7 10 11 rings
6 4 8 9 14 15 18 rings
6 5 12 13 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0421578A00000001

> <PUBCHEM_MMFF94_ENERGY>
64.6992

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17397871171442851125
104564 63 17979652134163834686
11578080 2 17197661885019681178
11582403 64 16269094929329037160
11640471 11 17703237337724194641
11725454 13 16956424859678451343
12403259 327 16300323185798483425
12553582 1 18340496543026179318
12788726 201 17615681843455741803
13132413 78 18270418095761723120
13134695 92 18411695448425649117
13140716 1 18122631818569683578
13681431 1 18408891715402624326
13911987 19 18261691293811275814
14181834 199 18202562899383533398
14955137 171 18195838321197889466
15210252 30 17242448313512959045
16945 1 18413671318055145506
17138139 8 16897038810417493549
17357779 13 18265890255180321382
17357990 137 17415314738875926595
1813 80 17985568674783998254
18219364 16 18262524830555388017
18981168 100 17905058297328603297
21041028 32 18194420895731953017
21160774 45 17400087374520198764
21197605 99 17187586944612574825
21524375 3 17613441455501848896
21639500 275 18339361967469657767
2255824 54 18341338897644580343
22620623 9 17480592542401569486
23175994 123 18116167592083769022
23419403 2 17104191366808550734
23526113 38 17894905183767172015
23598291 2 17989211429994908407
238 59 18263917911999011031
25222932 49 15044641419127931423
2748010 2 18336537218976377820
283562 15 18120659020380796026
31174 14 18190485889882550787
350125 39 17761509375153094914
621550 5 17244467111904489667
6438718 38 17552643552169878793
6442390 28 17258814892137625499
6992083 37 17916309333775757999
7364860 26 18340769346273463067
7832392 63 18197771108010088765
81228 2 17829616050281664162
84936 182 18058164119170994881

> <PUBCHEM_SHAPE_MULTIPOLES>
392.88
5.05
4.11
1.53
4.96
2.51
-0.08
-2.19
1.19
-4.29
0.18
1.32
0.48
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
862.683

> <PUBCHEM_SHAPE_VOLUME>
203

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM050325: 2-(3-chlorophenyl)-1,1'-biphenyl

Structure for CHEM050325: 2-(3-chlorophenyl)-1,1'-biphenyl