ContaminantDB: Showing structure for CHEM016528: 2-Chloro-4-phenylphenol

79688
  -OEChem-10091911383D

23 24  0     0  0  0  0  0  0999 V2000
    0.2921    2.5712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4776   -0.2860    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247   -0.1658   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -0.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    1.0216   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -1.3935    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -0.1725    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -0.1728   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   -1.4336    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171   -0.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146   -0.1769    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -0.1770   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386   -2.3307    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -0.1703    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -0.1708   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    1.9051   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -2.3929    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577   -0.1783    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577   -0.1786   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980   -0.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200    0.6244   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79688

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 -0.15
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 0.18
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>
3

> <PUBCHEM_CONFORMER_ID>
0001374800000001

> <PUBCHEM_MMFF94_ENERGY>
42.4272

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412265042846503286
10465860 250 17676478441639802312
11471102 20 18408882962201428260
11578080 2 17343467125726453041
12032990 46 18335989700803599050
12236239 1 17703791422801676807
124424 183 17821722836346314098
13581323 91 16272208587349726903
14144814 61 18131070433005818259
14993402 34 18202842162394181527
15219456 202 17822293534468333477
15309172 13 18412829092216996631
15375462 478 18059866047348846449
15653759 3 17095241440557690441
15775835 57 17346324782195181971
16945 1 18410856572814828804
17844478 74 17894634746861517981
18175812 5 17676209108176980239
18186145 218 18343301495819337798
19049666 15 17677604272716261747
200 152 18271801337540271959
20201158 50 18113618971380298027
20279233 1 17749109984847406091
20645477 70 18264197028754326655
21061003 4 18334019406010342017
21501502 16 18120653522674255960
21639500 275 18267578194560584229
22112679 90 17274830202667313393
23175994 123 18259990353074143468
232386 152 16558744667728105989
23402539 116 18343577426299282918
23559900 14 16950555550756145906
2748010 2 18052252895841676398
3286 77 18261679297892913297
474 4 17772456040010498784
528886 8 18412822503837157642
63268167 104 18342173418401200697
6992083 37 17988926690858883565
74978 22 18270681007794451663
77492 1 17703792535108464227
81228 2 18118687608531908696

> <PUBCHEM_SHAPE_MULTIPOLES>
284.11
6.54
1.59
1.04
0.43
1.02
0
-1.3
0
0.98
0
-1.05
-0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.081

> <PUBCHEM_SHAPE_VOLUME>
158

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016528: 2-Chloro-4-phenylphenol

Structure for CHEM016528: 2-Chloro-4-phenylphenol