ContaminantDB: Showing structure for CHEM016512: 4-Phenoxyphenol

13254
  -OEChem-10091911383D

24 25  0     0  0  0  0  0  0999 V2000
    0.4445   -1.3953    0.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    1.0870    0.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -0.7821    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -0.5920   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049   -1.2676   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820    0.3315    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933    0.4556   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -0.8582    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503   -0.6394   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273    0.9597    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    0.4742    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274    1.2643   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -0.0495    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    1.0118   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -2.1345   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    0.7174    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    0.6583   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108   -1.6839    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518   -1.0222   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    1.8234    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    2.0873   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268   -0.2462    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    1.6407   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444    1.8382    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  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
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13254

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.17
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 0.15
24 0.45
3 0.08
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
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>
000033C600000001

> <PUBCHEM_MMFF94_ENERGY>
47.2357

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18408602582399056582
124424 183 15864339255789343926
14144814 61 18260829319316937966
14897335 6 18342457023697514407
15239191 94 9223234043919341308
15375358 24 16272203089606887289
15669948 3 18059567039957171287
15775835 57 18410014346676051764
16945 1 17703795833638150883
18186145 218 18040995133217708334
19049666 15 15431135995072105190
19107657 47 17530675515815368852
20201158 50 15769776857516797894
20279233 1 15841551877166607830
20645464 45 15647050486489965611
20645476 183 18342175596234677607
20871999 31 17060047199198372359
22169311 14 16298392365653712680
22485316 2 9943808876128376058
23402539 116 17632567262877819356
23557571 272 17060052717688249055
23559900 14 17489590056831598318
474 4 18040999591615281636
537710 114 18272371962484382265
7364860 26 17844532106560465038
77492 1 18409724084328154718

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.48
1.35
1.03
0.75
0.04
-0.02
-2.34
0.15
0.09
-0.09
-0.2
-0.08
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
599.727

> <PUBCHEM_SHAPE_VOLUME>
151.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016512: 4-Phenoxyphenol

Structure for CHEM016512: 4-Phenoxyphenol