ContaminantDB: Showing structure for CHEM044856: (S)-5-[2-(acetyloxy)propanamido]-2,4,6-triiodo-1,3-di(chloroformyl)benzene

5463808
  -OEChem-10101916013D

32 32  0     1  0  0  0  0  0999 V2000
    0.4795    2.7597   -1.1096 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -3.2442   -0.2090 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852    0.4964    0.7293 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798   -3.1159   -0.6679 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    3.6513    1.2576 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   -0.5775   -0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   -0.2281    1.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761   -2.5742    1.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656    3.0632   -1.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322    1.6039    0.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -0.3867   -0.9322 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -0.6370   -0.8916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2013   -0.1890   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -0.3864   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303    1.0947   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797   -1.2816   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620    1.2896   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -1.0867    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    0.1988    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -1.9931   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411   -2.2319    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    2.6387   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.6097    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0388    0.5262    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.1463   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -0.2571   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941   -2.7982   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856   -2.1793   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318   -2.0688   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309    0.3264    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8915   -0.2584    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.4799    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 14  2  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
 10 23  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5463808

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
33
34
37
40
13
21
18
38
26
39
28
24
23
32
31
19
27
22
35
25
12
29
17
16
14
7
30
1
36
10
6
20
15
2
9
3
11
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
10 -0.57
11 -0.55
12 0.34
13 0.12
14 0.57
15 0.08
16 0.08
17 0.09
18 0.09
19 0.08
2 -0.08
21 0.69
22 0.69
23 0.66
24 0.06
26 0.37
3 -0.08
4 -0.21
5 -0.21
6 -0.43
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 10 acceptor
1 11 donor
1 2 hydrophobe
1 3 hydrophobe
1 7 acceptor
6 13 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
00535F0000000008

> <PUBCHEM_MMFF94_ENERGY>
101.9724

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18338223879089311794
1100329 8 18336554897478655345
11370993 144 17916883312957035539
11405975 8 18268431240033326754
12035758 1 18336282184472450089
12173636 292 18411698755650797886
12236239 1 17023189310008261478
12403259 415 18270124487301765988
12553582 1 18121800570578610503
12788726 201 18190190164082902234
13083527 12 18194965377167687741
13140716 1 18265349459343368017
133893 2 16807032032573910524
13583140 156 16486971838401165595
14178342 30 18259987041902349462
16945 1 18335718104747327215
17349148 13 16443062816182043170
200 152 14779257623074923110
20510252 161 18342178873051715371
20600515 1 18265062499240032215
21033648 29 18060126640036386760
21065198 57 18341898424989108238
22122407 14 16343710949416541131
22182313 1 18342748381631460990
23366157 5 17461735183213500573
23402539 116 18338789125900897702
23419403 2 17416670544546040817
23557571 272 18339089202865900436
23559900 14 18195818375617589654
23845131 108 17834411025303003457
25147074 1 18192726754994096349
283562 15 18410288134073097075
3009799 131 18190162659355432519
3380486 145 18200605795242282339
392239 28 18410857693627408776
5104073 3 18265897943388052954
5265222 85 18339934801124568334
6004065 56 17982443004282722975
633830 44 17771057203295043844
81228 2 18335718113268715807
9709674 26 18270964540203136662
9981440 41 18338509738515488179

> <PUBCHEM_SHAPE_MULTIPOLES>
499.13
10.35
4.38
1.35
11.58
0.43
0.13
0.1
3.74
-4.66
-0.39
0.53
0.2
0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
960.644

> <PUBCHEM_SHAPE_VOLUME>
314.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044856: (S)-5-[2-(acetyloxy)propanamido]-2,4,6-triiodo-1,3-di(chloroformyl)benzene

Structure for CHEM044856: (S)-5-[2-(acetyloxy)propanamido]-2,4,6-triiodo-1,3-di(chloroformyl)benzene