ContaminantDB: Showing structure for CHEM015963: Diiodoacetamide

21775922
  -OEChem-10091911093D

9  8  0     0  0  0  0  0  0999 V2000
   -1.5936    1.7080   -0.0346 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919   -1.7091   -0.0358 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955    0.0013   -1.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823   -0.0004    0.8234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243   -0.0003    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    0.0005   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -0.0006    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -0.0011    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -0.0001    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21775922

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.19
2 -0.19
3 -0.57
4 -0.8
5 0.44
6 0.57
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 hydrophobe
1 3 acceptor
1 4 donor
3 1 2 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
014C463200000001

> <PUBCHEM_MMFF94_ENERGY>
8.3905

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.293

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18266766665095799321
20096714 4 17170144484757613645
20711978 78 15840734922826338727
21040471 1 18193845842539540345
23552449 1 18340758338425524233
23552449 11 17547286065926251059
24536 1 17274833419201880376
29004967 10 17979637058744470155
5943 1 15757636346454435741

> <PUBCHEM_SHAPE_MULTIPOLES>
136.5
2.41
2.09
1.01
0.56
0.01
0.15
0
-0.15
-1.84
0.05
0.24
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
212.775

> <PUBCHEM_SHAPE_VOLUME>
101.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015963: Diiodoacetamide

Structure for CHEM015963: Diiodoacetamide