ContaminantDB: Showing structure for CHEM015958: Bromoiodoacetamide

21775921
  -OEChem-10091911093D

9  8  0     1  0  0  0  0  0999 V2000
   -1.7923    1.4906    0.0930 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   -1.7555   -0.1752 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    0.2961   -1.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453    0.0003    0.8358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -0.1152    0.5767 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8048    0.0837   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725   -0.2858    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -0.1759    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063    0.1153    0.5310 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>
21775921

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
6
2
8
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.19
2 -0.23
3 -0.57
4 -0.8
5 0.48
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>
1

> <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>
014C463100000001

> <PUBCHEM_MMFF94_ENERGY>
7.98

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.53

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 10392490344435004795
16714656 1 18195275349568755539
20096714 4 17532398411855222373
21040471 1 18267310837236061129
23552449 1 18270671095010166473
24536 1 17203061732531140280
5943 1 15176802690373190783

> <PUBCHEM_SHAPE_MULTIPOLES>
130.5
2.39
1.82
0.99
0.34
1.3
-0.15
-1.17
0.2
0.85
-0.09
-0.24
-0.13
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
208.138

> <PUBCHEM_SHAPE_VOLUME>
95.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015958: Bromoiodoacetamide

Structure for CHEM015958: Bromoiodoacetamide