ContaminantDB: Showing structure for CHEM043583: 3,5-Dibromo-4-hydroxylbenzylethanoic acid

69590654
  -OEChem-10101915103D

25 25  0     0  0  0  0  0  0999 V2000
    2.9504   -2.6532   -0.3704 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    3.0182    0.2272 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    0.7530   -0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    0.5586   -1.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437    0.3339   -0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -0.4124    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -0.2104    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -1.8898    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783    0.1066    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    0.3515   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    1.0737    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811   -1.3118    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -1.1291   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    1.2564    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    0.1549   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298   -0.1143    2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   -0.3593    2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -1.9796    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   -2.5104    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -2.3185   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.1929    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    1.9348    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -2.3244    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156    1.2170   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -0.5368   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69590654

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.11
10 0.66
11 -0.15
12 -0.15
13 0.11
14 0.11
15 0.08
2 -0.11
22 0.15
23 0.15
24 0.5
25 0.45
3 -0.65
4 -0.57
5 -0.53
6 0.2
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
0425DE7E00000001

> <PUBCHEM_MMFF94_ENERGY>
41.379

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.658

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335134345086870205
11471102 20 18410853226792640765
124424 183 17822560647359100152
12553582 1 18052554174850077606
12932764 1 18040718094894527554
13140716 1 18196657508826090464
13294875 104 17244947529375980097
13296908 3 18188217515405084506
13571099 22 18340768148130717694
13897977 150 18337667615413396316
14614273 12 18048310347364966199
14648413 74 18335980947385910888
15219456 202 18262798596044956737
15775835 57 18260830405790865007
16945 1 18412550911706652680
17844478 74 17822589273321383315
18186145 218 18127707117384323104
200 152 17988358282160459831
20201158 50 18408884023010832010
20645476 183 17846489357558714903
20645477 70 18340205176671207942
20671657 53 18198061365936502494
20711985 344 17617095807235715586
21069387 34 17988065700145147071
21160774 45 17547845716917397894
21486144 27 18334289890265975677
21501502 16 18335696208471477431
21524375 3 17759805136673020336
21639500 275 18341323487460197260
22802520 49 18260263049243222085
23114952 82 18260271832651815988
2334 1 17908143531646606152
23526113 38 18188206511608974242
23557571 272 17531252811291770699
23559900 14 18337108974341113322
23598291 2 17630341743795094250
25 1 18335133168091524013
2748010 2 18050856812353369008
6049 1 17968392190097004347
63268167 104 18412829075068490354
7364860 26 18413388752625941168
74978 22 18412830174564306755
77492 1 17489872617939110753
8030462 33 17632297877943935651
81228 2 17691130327580671754

> <PUBCHEM_SHAPE_MULTIPOLES>
302.97
5.68
2.74
1.09
1.14
0.33
0
-0.21
0.58
-3.11
-0.01
1.02
0.14
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
604.376

> <PUBCHEM_SHAPE_VOLUME>
186.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043583: 3,5-Dibromo-4-hydroxylbenzylethanoic acid

Structure for CHEM043583: 3,5-Dibromo-4-hydroxylbenzylethanoic acid