ContaminantDB: Showing structure for CHEM017280: 1-(Bromomethyl)-3-phenoxybenzene

94544
  -OEChem-10091912243D

26 27  0     0  0  0  0  0  0999 V2000
   -2.4948   -3.1493   -0.4072 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6759    1.6039    0.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -0.4651    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074    1.1952    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256   -0.0464    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377    0.3580   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043    2.0184   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869    0.6889    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.5999   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888   -1.7919    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -0.0818   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    0.5685    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -1.0043   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360   -0.3538    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -1.1402   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -0.6895    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650    0.0436   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842    2.9864   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    2.2408   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561   -1.8027    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322   -2.1015    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465    0.0214   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    1.1796    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -1.6132   -2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -0.4597    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -1.8575   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94544

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
12
14
1
6
22
4
20
7
23
19
8
17
3
11
18
13
21
16
10
15
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.23
10 0.37
11 -0.15
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 -0.17
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.14
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 acceptor
6 3 4 5 6 7 9 rings
6 8 11 12 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
0001715000000002

> <PUBCHEM_MMFF94_ENERGY>
48.3835

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18260548918224430869
11322862 65 18336550417658869815
11471102 22 17346595232212435052
11578080 2 16662301058078646828
11582403 64 16469158538924803024
116883 192 18266453403340652191
12202030 40 18202003278156445147
12346177 29 18261663822835861951
12363563 72 18117842324682138243
12500047 106 18263075514098133780
12553582 1 18048609406054344363
13083527 12 17762880457272645337
13296908 3 18413109463471112056
13931106 250 18339066177435787999
14115302 16 18186805746759301573
15375358 24 18272359833243420056
16752209 62 18114169810084931921
16945 1 18260832549132695353
19141452 34 18271532004673867267
200 152 16773219700451004221
20201158 50 18272368616393355788
20279233 1 18271523113495023708
20524608 308 18335417916181499713
20645476 183 16878229667016623993
20645477 70 17488736762387948644
20871998 22 18046916154168554771
23184049 29 18335982085567932155
232386 152 18113897169555242794
23402539 116 18338502059488554653
23557571 272 18338231669141764496
23559900 14 18337950074807789490
2748010 2 18191019200213836465
3082319 5 16877952628493184100
474 4 14834397070598959666
568465 68 17561081431987186818
5902787 121 18408882962312289144
69090 78 18411693258424883557
74978 22 18187087230304990484
77492 1 16660647319391020784
81228 2 18261111932766093401
8809292 202 18411703153597146726
9709674 26 18343015575672795166

> <PUBCHEM_SHAPE_MULTIPOLES>
308.77
6.71
2.57
1.1
3.19
1.41
0.05
2.5
-0.19
-2.78
0.43
0.37
0.16
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.425

> <PUBCHEM_SHAPE_VOLUME>
179.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017280: 1-(Bromomethyl)-3-phenoxybenzene

Structure for CHEM017280: 1-(Bromomethyl)-3-phenoxybenzene