ContaminantDB: Showing structure for CHEM059886: 5-Bromo-2-iodobenzene-1-sulfonamide

2824938
  -OEChem-09182623433D

17 17  0     0  0  0  0  0  0999 V2000
    1.6729   -2.6473    0.0203 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804    1.5044   -0.0029 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    0.8493    0.1074 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425    2.1650    0.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -0.0963    0.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1280    1.0297   -1.5589 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    0.0790    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -1.3052    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    0.9168    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -1.8517   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    0.3702    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -1.0140   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    1.9977    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788   -2.9270   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287   -1.4558   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    1.9786   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550    0.4324   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2824938

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.08
10 -0.15
11 0.11
12 -0.15
13 0.15
14 0.15
15 0.15
16 0.42
17 0.42
2 -0.11
3 1.45
4 -0.65
5 -0.65
6 -0.98
7 -0.01
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 donor
6 7 8 9 10 11 12 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>
1

> <PUBCHEM_CONFORMER_ID>
002B1AEA00000001

> <PUBCHEM_MMFF94_ENERGY>
19.9373

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.463

> <PUBCHEM_SHAPE_FINGERPRINT>
11680986 33 18338519616845517971
12423570 1 15247945723097780694
12932764 1 18270409415606067337
13380535 21 18337123297476433003
13380535 76 18410567367081868067
14325111 11 18411133671162050537
14648413 74 18409730634105847595
14817 1 14021089341408143062
14897335 6 18340759361007243343
15490181 7 18198624517500114071
15775835 57 18335986436396468968
16945 1 18340207517591582955
18186145 218 18060143094330527145
193761 8 18411416215765297187
20510252 161 17983299510617637929
20511035 2 18412262796563238103
20645476 183 17897457304942530854
20671657 1 18340491058384064589
21040471 1 18410013273023703615
21501502 16 18410571769386553127
21524375 3 18408881807329784325
23211744 41 17700130186335409472
2334 1 18123184872886890521
23552423 10 18334860506393395183
23559900 14 18272381880281254716
2748010 2 17474667733816587955
305870 269 18410848889055071898
3071541 158 17974009440379266711
5084963 1 17749937985679913366
528862 383 18262795142859641347
53812653 166 18342171146310656353
7364860 26 18342173311053508930
81228 2 17188136132936280466

> <PUBCHEM_SHAPE_MULTIPOLES>
251.96
4.74
2.65
0.85
3.58
0.42
-0.19
-0.65
0.04
-1.67
0.06
-0.39
-0.27
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.416

> <PUBCHEM_SHAPE_VOLUME>
160.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM059886: 5-Bromo-2-iodobenzene-1-sulfonamide

Structure for CHEM059886: 5-Bromo-2-iodobenzene-1-sulfonamide