ContaminantDB: Showing structure for CHEM045599: (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-(2,2,2-trifluoroethoxy)-2-pyridyl]sulfonyl]azanide

9955886
  -OEChem-10101916333D

43 44  0     0  0  0  0  0  0999 V2000
   -2.5662   -0.8322   -1.9272 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    2.6611    0.0103 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    4.0700    1.5825 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    3.9483   -0.2441 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255    1.2861    0.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -2.1408   -2.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587    0.1508   -2.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -1.8659   -0.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5096    1.6012   -0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949   -2.7264    1.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   -0.1252   -1.7569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -2.3399    0.0353 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    0.1192   -1.0442 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619    0.8774   -0.5605 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   -1.3225    0.1104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495   -1.0445   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755    0.0008    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701   -0.3026    1.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    2.1638    1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233   -1.6237    2.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -0.7320   -1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682   -2.5963    1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767    3.2232    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -0.1205   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    0.6149   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645   -1.5175    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728   -0.5758    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338    2.8072   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -3.6585    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    0.8549   -2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177    0.4613    2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906    2.6316    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    1.6316    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380   -1.8834    3.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -3.6414    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    1.0348   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8449   -0.7594    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    2.6226   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9904    3.4872   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    3.2924   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -3.2637    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411   -3.9334    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581   -4.5641    1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 25  1  0  0  0  0
  9 28  1  0  0  0  0
 10 26  1  0  0  0  0
 10 29  1  0  0  0  0
 11 21  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  2  0  0  0  0
 13 21  1  0  0  0  0
 13 24  1  0  0  0  0
 13 36  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  2  0  0  0  0
 15 24  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 23  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 22 35  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 27 37  1  0  0  0  0
 28 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9955886

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 1.45
10 -0.36
11 -0.79
12 -0.62
13 -0.55
14 -0.62
15 -0.62
16 0.3
17 0.08
18 -0.15
19 0.28
2 -0.34
20 -0.15
21 0.87
22 0.16
23 1.02
24 0.74
25 0.39
26 0.39
27 -0.15
28 0.28
29 0.28
3 -0.34
30 0.42
31 0.15
34 0.15
35 0.15
36 0.37
37 0.15
4 -0.34
5 -0.36
6 -0.65
7 -0.65
8 -0.57
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 acceptor
1 11 donor
1 12 acceptor
1 13 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
6 12 16 17 18 20 22 rings
6 14 15 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0097EA2E00000001

> <PUBCHEM_MMFF94_ENERGY>
65.0056

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.817

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18342750645691454556
11370993 144 18041560226365253983
11552529 35 18333733515623161307
11595378 159 18341622524774303340
12107183 9 17759802542396567146
12788726 201 18201144482160343237
12892183 10 18334021587880167218
13583140 156 18116152173578275532
14142880 1 17561091272411155723
14840074 17 18058743523064947081
14950920 106 18259985942448991378
15475509 35 16959895034709790387
17780758 139 18260825947804982634
17980427 23 17559979726485515835
20681651 13 17385995144260634483
21864079 5 18342740672349468844
23598288 3 18271526411813746477
3117164 225 17975977566504527418
392239 28 18265624362614038128
469060 322 17775276180108890815
5252454 2 16415212147431639294
5486654 36 17972879160054792242
57527452 28 12843940308810813195
7097593 13 18046347423099715970
9981440 41 17770210558193483897

> <PUBCHEM_SHAPE_MULTIPOLES>
518.71
10.82
4.4
2.06
12.37
2.77
-0.74
-1.12
2.27
0.26
2.04
-2.84
-0.69
-1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1080.908

> <PUBCHEM_SHAPE_VOLUME>
296.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045599: (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-(2,2,2-trifluoroethoxy)-2-pyridyl]sulfonyl]azanide

Structure for CHEM045599: (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-(2,2,2-trifluoroethoxy)-2-pyridyl]sulfonyl]azanide