ContaminantDB: Showing structure for CHEM059916: Ethyl 2-(4-iodoanilino)acetate

689360
  -OEChem-09192600123D

26 26  0     0  0  0  0  0  0999 V2000
    5.9174   -0.7722   -0.0051 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   -0.5507    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528    1.6063   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897    0.6807    0.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    0.3597    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   -0.2996    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813   -0.9822    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    1.3680   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    0.3945    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -1.3051    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    1.0452   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095   -0.0444   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -0.2913   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8769   -1.2087   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898   -0.9259   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928   -0.9174    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352    1.6650    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -1.8027    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    2.4154   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0708    0.5715    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651    0.5657   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278   -2.3530    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274    1.8506   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9123   -0.8569   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -1.8443   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7213   -1.8386    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
689360

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
6
18
41
66
7
68
65
21
53
4
16
12
33
70
52
5
44
64
56
23
8
17
43
24
2
3
22
29
71
15
9
46
61
49
62
13
54
59
58
37
57
69
60
19
35
55
27
50
14
42
51
39
34
25
28
30
40
47
31
45
10
32
36
26
11
20
38
63
67

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 -0.15
11 -0.15
12 0.28
13 0.08
17 0.4
18 0.15
19 0.15
2 -0.43
22 0.15
23 0.15
3 -0.57
4 -0.87
5 0.1
6 0.43
7 -0.15
8 -0.15
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 3 acceptor
1 4 cation
1 4 donor
6 5 7 8 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000A84D000000001

> <PUBCHEM_MMFF94_ENERGY>
32.6131

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12236239 1 17989209243677089624
13167823 11 18341893004724569327
13862211 1 18335700504040329186
14123238 8 18410293609691669019
1420 363 18409452491897183859
14251718 22 18113900463568402910
14252887 29 17846504690982331654
14350574 20 18334296474086694071
15477762 27 18410013217558374446
17834072 33 18411138060391585479
17834076 25 8862942775205218355
200 152 18272368672475805065
20279233 1 17749115486478745547
20645477 70 18410012113351365990
21267235 1 18412270527583173766
23402539 116 18412539908232607469
23402655 69 18410289173080350637
23557571 272 17531243924703840077
23559900 14 18262516012892876337
26918003 58 18409730672987231147
2871803 45 18186798076153270115
42 15 18411139130049510037
4214541 1 18410856530123962977
42788 4 18410575088963327461
465052 167 18341898489440153982
5104073 3 18341891844634890384
542803 24 13406790021731940343
77779 3 18411139117359910345

> <PUBCHEM_SHAPE_MULTIPOLES>
283.33
13.64
1.41
0.62
8.38
0.16
0
-4.84
0.04
-0.17
0
-0.19
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.561

> <PUBCHEM_SHAPE_VOLUME>
174.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM059916: Ethyl 2-(4-iodoanilino)acetate

Structure for CHEM059916: Ethyl 2-(4-iodoanilino)acetate