ContaminantDB: Showing structure for CHEM050346: 2-(2,5-dichlorophenyl)-1,1'-biphenyl

154384
  -OEChem-10111917163D

32 34  0     0  0  0  0  0  0999 V2000
    0.4622   -1.0384    2.7931 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9704    0.2345   -2.2075 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -1.3335   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -0.4450   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888   -0.8631    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    0.9859   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -2.7070   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -0.9394   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -0.6969    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826   -0.5754   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -3.1967   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398   -2.3128   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    1.6031    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    1.7481   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -0.1210   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -0.2424    1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710    2.9824    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165    3.1275   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    0.0454    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056    3.7446    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -3.4120   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -0.2667   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -0.7042   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -4.2662   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0421   -2.6943   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674    1.0290    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196    1.2833   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230   -0.1069    2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433    3.4634    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    3.7210   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187    0.3989    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    4.8187    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  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 16  1  0  0  0  0
 10 15  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154384

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.18
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
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 3 4 7 8 11 12 rings
6 5 9 10 15 16 19 rings
6 6 13 14 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00025B1000000001

> <PUBCHEM_MMFF94_ENERGY>
66.7408

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17696502609644463800
11640471 11 17822848650596689716
12173636 292 18054229830085323349
128993 33 17901967244005284244
13009979 54 18041820862577532458
13149001 5 17906135750484467303
133893 2 17255650502215747023
13681431 1 17836368520233316023
13965767 371 17324347520647202248
14181834 199 17405961425402819215
14713325 29 18194712331017735918
14817 1 15333833678479565050
14955137 171 18123779644881015451
15475509 8 18201175325043390423
1601671 61 18411131425616847783
16945 1 18342178873004443802
1813 80 18126569152708728175
18785283 64 16969167846798425761
18981168 100 17909826531281572929
19868273 325 18338790242650234879
20510252 161 18340474599863599570
20600515 1 18198608029315772171
20642791 239 17824554195005435269
20905425 154 17834102426816144029
21524375 3 17974017149829803576
23352939 185 17699873987484056352
23419403 2 17472089288454278949
23557571 272 18271240638139073196
238 59 17182776568097001125
2748010 2 18054763321110619315
350125 39 17908144283113109927
6138700 20 17544751687503852988
621550 5 17559698285177745374
6442390 28 17984999093807026249
6786 2 17048009547754289912
7364860 26 17477482479188357639
81228 2 18413112774827827651
84936 31 16768445887382762792

> <PUBCHEM_SHAPE_MULTIPOLES>
415.33
4.8
3.99
1.94
4.45
2.53
0.85
-1.35
-1.88
-4.23
-0.37
1.4
0.04
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
903

> <PUBCHEM_SHAPE_VOLUME>
217.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM050346: 2-(2,5-dichlorophenyl)-1,1'-biphenyl

Structure for CHEM050346: 2-(2,5-dichlorophenyl)-1,1'-biphenyl