ContaminantDB: Showing structure for CHEM044420: 5-amino-2,4,6-triiodoisophthalic acid

7364867
  -OEChem-10101915463D

18 18  0     0  0  0  0  0  0999 V2000
   -0.0001    3.0830   -0.0001 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -2.2026    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503   -2.2027   -0.0002 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839    0.3253   -0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5838    0.3255    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4555    2.2811    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554    2.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.2517    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.2580    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    0.2580   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9555    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -1.1368   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913    0.9985    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    0.9985   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -3.7556    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -3.7556    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  CHG  2   4  -1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
7364867

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 -0.18
11 0.1
12 0.08
13 0.08
14 0.08
15 0.98
16 0.98
17 0.4
18 0.4
2 -0.08
3 -0.08
4 -0.9
5 -0.9
6 -0.9
7 -0.9
8 -0.9
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
3 4 6 15 anion
3 5 7 16 anion
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0070610300000001

> <PUBCHEM_MMFF94_ENERGY>
147.2893

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.019

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410575084669386531
10967382 1 18410573959386928613
11680986 33 18411419484208827938
13140716 1 18410573942202083906
13380535 76 18410853261105179075
15442244 35 18338515227415100706
15536298 74 18343017757843514778
16945 1 18410855455833285445
193761 8 18410575088958351526
19591789 44 18410578387493410246
20510252 161 18198908195705279705
21501502 16 18410573989446788710
2334 1 18410855494488160006
23402539 116 18270671103510229030
23463225 33 18408884018816046058
23526114 1 18410855455838729142
23559900 14 18272097072525830444
2748010 2 18411138034621989446
335352 9 18050568439168538455
7364860 26 18268710498189695134
8809292 202 18262244291887180123
9709674 26 18339083790964942718

> <PUBCHEM_SHAPE_MULTIPOLES>
336.62
5.22
4
0.65
0
0.62
0
-1.42
0
0
0
0
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.521

> <PUBCHEM_SHAPE_VOLUME>
211.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044420: 5-amino-2,4,6-triiodoisophthalic acid

Structure for CHEM044420: 5-amino-2,4,6-triiodoisophthalic acid