ContaminantDB: Showing structure for CHEM008389: 2,4,6-Tribromophenyl allyl ether

76767
  -OEChem-10091913113D

20 20  0     0  0  0  0  0  0999 V2000
   -0.4563    2.7786    0.3927 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642   -2.9520    0.2984 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5456    0.2569   -0.4995 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944   -0.1677    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526   -0.0720    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503    1.1819    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -1.2282    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208    1.2796   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858   -1.1303   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885    0.1235   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -0.2078   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577   -0.3695   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338    0.5071   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    2.2566   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -2.0308   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271    0.7056   -1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -1.0585   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -1.2595    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6409    0.3308   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    1.4095   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76767

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.11
10 0.11
11 0.42
12 -0.29
13 -0.3
14 0.15
15 0.15
18 0.15
19 0.15
2 -0.11
20 0.15
3 -0.11
4 -0.36
5 0.08
6 0.11
7 0.11
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 13 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00012BDF00000001

> <PUBCHEM_MMFF94_ENERGY>
34.2237

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18342453764133665908
11471102 20 18409442562285911663
11680986 33 17982450709131687944
12251169 10 9151167653756703741
13380535 76 18412267255055834846
14115302 16 18260840344798654652
14178342 30 17689700970907136106
14251717 144 18411132528911785375
14911166 2 18411425033480290510
14993402 34 18343585156966109118
16945 1 18338812181843933506
18186145 218 18339634629057263757
187816 3 18411704292069292420
193761 8 17834395618505576162
20344682 1 17748825215672841343
20606313 2 18411133641128720077
20645477 70 18339918200400482415
20871999 31 18192435383964700246
21029758 11 18272936046351595056
21501502 16 18122064195844883216
21634736 98 17840848987573422039
221490 88 18050569835386778835
22713019 99 18273221893551953750
2334 1 17834964444470020112
23402539 116 18343014515048007750
23402655 69 18339354180952419797
23559900 14 18341617083773653044
25 1 18335134285136643663
2748010 2 17981333601291671928
3060560 45 18411691102214424103
3084891 72 18411419514305357858
353137 74 18337669711336311760
366044 4 18335138713121422770
4072396 5 18262500521193597306
528886 8 18411132558543890450
589210 1 17762339119610384201

> <PUBCHEM_SHAPE_MULTIPOLES>
279.49
6.83
2.67
0.76
2.3
0.39
-0.01
-0.9
-1.98
0.11
0.56
0.02
-0.02
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
530.113

> <PUBCHEM_SHAPE_VOLUME>
179.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008389: 2,4,6-Tribromophenyl allyl ether

Structure for CHEM008389: 2,4,6-Tribromophenyl allyl ether