ContaminantDB: Showing structure for CHEM056746: 4-Chloro-4'-biphenylol

91589
  -OEChem-09162621443D

23 24  0     0  0  0  0  0  0999 V2000
   -5.2087    0.0000   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   -0.0002   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466    1.1669   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -1.1667    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953    1.1669    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -1.1667   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    1.1669   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -1.1668    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392    0.0000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    1.1668    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904   -1.1669   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -0.0001    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473    2.0905   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -2.0903    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    2.0905    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -2.0902   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    2.0805   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -2.0769    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    2.0813    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3212   -2.0815   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152    0.8887   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  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  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91589

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 0.18
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.45
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
000165C500000001

> <PUBCHEM_MMFF94_ENERGY>
42.8649

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18411695504249752072
11471102 20 18334855021777706302
12236239 1 18410855460143986065
12251169 10 18410855460133436599
13221675 6 18410857663457077059
13380535 76 18411140233687728767
13581323 91 18060415798519425383
13690532 89 18409729534662576947
14144814 61 18410855434368907642
14325111 11 18410856551060547401
15196674 1 18338797930625519607
15442244 35 18194683661841593698
15536298 74 18342175570622654720
15775835 57 18410859858174724873
16945 1 18410855460128161798
17802600 8 18410852161635918213
18186145 218 17822002146707077631
18522853 276 18341894095182025880
200 152 18341889697536168493
20510252 161 17988647329117047457
20645477 70 18262514788758962739
21119208 17 18410575093263563045
21267235 1 18410583876466635943
2255824 54 18041000657072957242
23402539 116 18060412513376086789
23402655 69 18408600331878580085
23463225 33 18410293583953572294
23557571 272 17560808697026486272
23559900 14 18272367624604330000
26918003 58 18040155132420103851
3312278 4 18410294743890362283
3545911 37 18410575088958065718
42 15 18334014990794290371
474 4 17823142396411308588
5104073 3 18338516446974479267
57096353 35 18338517567945112420
69090 78 18342454846486686039
7364860 26 18344145895412163042
9709674 26 18413113865633898639
9981440 41 17399796493866239016

> <PUBCHEM_SHAPE_MULTIPOLES>
284.11
8.73
1.4
0.67
1.55
0
0
0
0
-0.08
0
0.04
0
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.292

> <PUBCHEM_SHAPE_VOLUME>
158.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056746: 4-Chloro-4'-biphenylol

Structure for CHEM056746: 4-Chloro-4'-biphenylol