ContaminantDB: Showing structure for CHEM044314: 4-bromophenyl acetate

74726
  -OEChem-10101915403D

18 18  0     0  0  0  0  0  0999 V2000
   -4.2176    0.0000    0.5010 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6763   -0.0002   -0.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    0.0015    1.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -0.0001   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    1.2079   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -1.2081   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    1.2079   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932   -1.2080   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    0.0000    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165   -0.0004    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531   -0.0005   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916    2.1524   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -2.1527   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087    2.1579    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -2.1580    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -0.8967   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974   -0.0064    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639    0.9008   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74726

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
11
16
15
13
10
14
6
4
3
8
9
5
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.11
10 0.66
11 0.06
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.23
3 -0.57
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000123E600000001

> <PUBCHEM_MMFF94_ENERGY>
28.378

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18114466738211652537
10219947 1 18410016533151788149
10857977 72 18412823603380303841
11062470 55 15719392832459136493
11769659 78 16008749151857715419
12119455 92 17060336293003999589
12251169 10 18411418431614623832
12932764 1 17749377196211119148
14993402 34 18259985985176578687
15310529 11 16298379162992641127
15775835 57 18343582932194356746
16945 1 18410572890325122519
18175812 5 17632576093019272135
20645464 45 17847064380311666334
20653085 51 15051724326409056768
20871998 184 18200035169438615215
22485316 2 14418130733897327977
23235685 24 18342737403531248765
23402539 116 18202275897332552261
23552423 10 17753335571241537821
2748010 2 18049732823764865839
369184 2 18411127039505503767

> <PUBCHEM_SHAPE_MULTIPOLES>
220.58
6.34
1.16
0.89
0.41
0
-0.19
0
-1.33
-0.52
0.13
0.3
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.838

> <PUBCHEM_SHAPE_VOLUME>
134.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044314: 4-bromophenyl acetate

Structure for CHEM044314: 4-bromophenyl acetate