ContaminantDB: Showing structure for CHEM056819: 2,5-Dichloro-4'-biphenylol

91653
  -OEChem-09162623133D

23 24  0     0  0  0  0  0  0999 V2000
   -0.4447    2.8208   -0.0020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021   -2.3737   -0.0026 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8123   -0.4857   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -0.0505    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542    0.1008    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -0.1235   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.1233    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    1.3570    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -1.0526    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -0.2696   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -0.2696    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339   -0.9509    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    1.4589    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -0.3429   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412    0.3050    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518   -0.0679   -2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539   -0.0674    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -2.0355    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930   -0.3252   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011   -0.3258    2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    2.4295   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241    0.3995   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254   -0.5188   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  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 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91653

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 0.08
15 -0.15
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 0.45
3 -0.53
6 -0.15
7 -0.15
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 donor
6 4 6 7 10 11 14 rings
6 5 8 9 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001660500000001

> <PUBCHEM_MMFF94_ENERGY>
43.1336

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18267303312696139997
12032990 46 18341614853809809651
12236239 1 17676489423438492371
13103583 49 17681877125996244131
13140716 1 18339930432651645977
13214271 11 18201996620967822317
13296908 3 18342173405637468715
13538477 17 18187640254557023921
13581323 91 18409726236217403362
14115302 16 17604149349776455683
15219456 202 17703783734704657216
15375462 189 18040438793466654937
15653759 3 18202280290725419226
16752209 62 18261097600555477291
16945 1 18338516340064746917
17844478 74 17632578236245031944
18175812 5 17846774117853090348
18186145 218 12107777476346759759
19049666 15 17558276427310821286
19422 9 18113338608916271890
19868273 325 18409450280273856525
200 152 16950279611290575015
20279233 1 17775567520150739519
20510252 161 18198624328632543969
20645477 70 17906444782314629631
20871999 31 18334288778074940559
21639500 275 15936705859770752374
22112679 90 18187943762821763733
22213442 358 18341050821545722309
2297311 6 18342470222580135348
23175994 123 16845296016609831488
232386 152 18335142024572538319
23402539 116 18409162208200862758
23532345 42 18341603879973105376
23557571 272 18272934881977432372
23559900 14 18198905816984409598
2748010 2 18268696368179989817
474 4 17241902084584651820
57096353 35 17749399203565716694
5902787 121 18337389452204403217
6442390 28 17552097107945224593
7364860 26 17982733274993454129
77492 1 17676490522971219172
81228 2 18269848518768807209

> <PUBCHEM_SHAPE_MULTIPOLES>
306.56
7.21
2.05
1.01
2.49
0.99
0
-3.46
0
-2.37
0
0.82
-0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.084

> <PUBCHEM_SHAPE_VOLUME>
174

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056819: 2,5-Dichloro-4'-biphenylol

Structure for CHEM056819: 2,5-Dichloro-4'-biphenylol