ContaminantDB: Showing structure for CHEM043590: 3,5-dibromo-2-hydroxybenzamide

352428
  -OEChem-10101915103D

17 17  0     0  0  0  0  0  0999 V2000
    2.0660    2.8609    0.0206 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5920   -2.7887    0.0112 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466    2.1122   -0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   -0.5199   -1.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151   -0.5079    1.1818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.2599   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    1.0114   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012   -1.3924   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    1.1504    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -1.2537    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629    0.0177    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -0.4301   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   -2.3822   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455    0.1239    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    1.8557   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181   -0.4438    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209   -0.6325    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
352428

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.11
10 0.11
11 -0.15
12 0.54
13 0.15
14 0.15
15 0.45
16 0.37
17 0.37
2 -0.11
3 -0.53
4 -0.57
5 -0.8
6 0.09
7 0.08
8 -0.15
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 hydrophobe
1 3 donor
1 4 acceptor
1 5 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
7

> <PUBCHEM_CONFORMER_ID>
000560AC00000002

> <PUBCHEM_MMFF94_ENERGY>
34.5774

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265895946212383630
12138202 78 18409438185387332396
12423570 1 11110700913080170451
12524768 44 18335419122708529330
13140716 1 18194683906855150946
14817 1 8881874557370354322
161256 15 18410300206893486436
16945 1 18410855486156519374
193761 8 18338797793382225644
20645476 183 17391919541219870724
20645477 70 18337096965222274351
20711985 344 17615397070176236842
20871998 184 17695343672938779646
21040471 1 17834113430712208212
2334 1 17762336212281612546
23552423 10 18411701001749816852
23559900 14 17476913559906505014
241688 4 18050002199576064968
2748010 2 18195799670596911702
3071541 250 18266757808905163030
63268167 104 18270396234425353897
7364860 26 18412544327653630564
81228 2 17617376182653202226

> <PUBCHEM_SHAPE_MULTIPOLES>
242.12
3.92
3.19
0.78
1.67
1.31
-0.02
-1.74
-0.07
-3.21
-0.02
0.4
-0.11
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
481.525

> <PUBCHEM_SHAPE_VOLUME>
149.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043590: 3,5-dibromo-2-hydroxybenzamide

Structure for CHEM043590: 3,5-dibromo-2-hydroxybenzamide