ContaminantDB: Showing structure for CHEM043052: Benzoyl chloride, 3-[[[2,3-bis(acetyloxy)propyl]amino]carbonyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-

23186519
  -OEChem-10101914533D

50 50  0     1  0  0  0  0  0999 V2000
    0.2594    2.0407   -1.3192 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -4.0093   -0.9313 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   -1.5102    0.1940 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -4.4437    1.4609 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -0.3628    1.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326    2.3013   -0.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -0.9136   -2.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614   -2.1235    1.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004    3.7936    1.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783    4.2540    0.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914    1.7575    1.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628   -4.3971   -1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -0.7228   -0.3407 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    1.1004   -0.4889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1457    0.2487    0.5472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4720   -0.5919   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211    1.6797    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -1.0238   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -0.8752   -1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.1057   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -0.0332   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -2.2880   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -2.4269   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -1.2995   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4057   -1.6408    1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109    3.5969   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    1.8948    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736   -3.7558   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608   -2.3926    2.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    3.0330    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957    4.1172   -2.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886    4.8869    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2229    0.2889    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -1.6112   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569   -0.1514   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601    2.2326    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569    1.6963    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009   -0.7757    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603    1.3087   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107   -1.9085    3.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285   -2.4366    2.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9394   -3.4142    3.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699    2.6156   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811    3.6565   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734    4.1156   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798    3.5033   -2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282    5.1441   -2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906    5.4331    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854    5.5657    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751    4.5241    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  7 19  2  0  0  0  0
  8 25  2  0  0  0  0
  9 30  1  0  0  0  0
  9 32  1  0  0  0  0
 10 26  2  0  0  0  0
 11 27  2  0  0  0  0
 12 28  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 38  1  0  0  0  0
 14 21  1  0  0  0  0
 14 27  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 29 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
 30 43  1  0  0  0  0
 30 44  1  0  0  0  0
 31 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23186519

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
165
19
33
98
170
61
109
164
110
162
131
124
57
114
112
95
25
108
80
90
23
76
157
93
75
101
77
79
144
62
27
135
67
134
13
46
44
173
118
151
82
104
73
121
32
86
78
72
15
85
87
31
45
8
142
132
4
159
126
42
29
11
92
21
106
139
74
24
171
81
49
100
160
113
97
107
99
3
88
48
35
105
153
137
127
103
174
30
9
149
133
83
39
138
140
17
143
158
154
65
130
64
52
111
14
70
84
119
51
5
40
123
141
169
89
117
167
2
150
91
26
152
120
54
175
69
6
63
145
125
71
16
115
155
94
148
36
172
128
168
56
28
129
161
41
10
20
163
146
47
156
60
116
50
96
122
166
18
37
53
68
22
38
147
59
58
102
34
136
55
7
12
43
66

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 -0.57
11 -0.57
12 -0.57
13 -0.73
14 -0.55
15 0.28
16 0.3
17 0.28
18 0.09
19 0.54
2 -0.08
20 0.08
21 0.12
22 0.08
23 0.09
24 0.08
25 0.66
26 0.66
27 0.57
28 0.69
29 0.06
3 -0.08
30 0.34
31 0.06
32 0.28
38 0.37
39 0.37
4 -0.21
5 -0.43
6 -0.43
7 -0.57
8 -0.57
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 10 acceptor
1 11 acceptor
1 13 donor
1 14 donor
1 2 hydrophobe
1 3 hydrophobe
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 18 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0161CC5700000001

> <PUBCHEM_MMFF94_ENERGY>
113.0351

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.834

> <PUBCHEM_SHAPE_FINGERPRINT>
12128747 34 18189902998279877351
12390115 104 17839469130776896574
13583140 156 18339647724502414831
14790565 3 18411418419552765596
15081414 286 18057894554602943030
17974551 9 18190751821335608947
18393751 57 18050852422443209713
19304152 47 18264484168856346912
20739085 24 18333452062722173788
21703447 108 18335701616078403283
21857420 4 10752032458998939849
23559900 14 18123743154163817036
4015057 19 17980751650318907685
469060 322 17979632661072349363
5252454 2 17774439515704933088
6086070 43 18055618539103799102
613672 6 17896895442185762187
7399639 24 18337679714736923121

> <PUBCHEM_SHAPE_MULTIPOLES>
639.3
11.15
7.44
2.1
1.74
3.62
-0.69
6.5
-5.48
-5.28
-1.03
1.84
-0.39
5.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1241.228

> <PUBCHEM_SHAPE_VOLUME>
396.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043052: Benzoyl chloride, 3-[[[2,3-bis(acetyloxy)propyl]amino]carbonyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-

Structure for CHEM043052: Benzoyl chloride, 3-[[[2,3-bis(acetyloxy)propyl]amino]carbonyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-