SynCED: Showing structure for CHEM043146: N-{(1R)-1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl}-4-[(trifluoromethyl)thio]benzamide

11705546
  -OEChem-10101914553D

45 46  0     1  0  0  0  0  0999 V2000
   -5.5289    1.5061    0.8715 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315    2.1466    3.0632 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923    0.5837    1.9763 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.0919    3.1830 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8308   -0.4124   -0.3636 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3825    1.3300   -1.6075 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9504    1.4386   -0.1009 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -1.0533    0.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -0.9178   -2.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -2.1326   -0.1372 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -4.4532    1.5794 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670    2.1071   -3.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798   -2.8514   -0.4361 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4312   -1.8585   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -3.6892   -1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    0.2012    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -1.2165   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   -3.7484    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345    1.2438    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357   -0.5454   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    0.4189   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592    2.5160    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347    0.7114   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496   -1.2003    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    1.0228    2.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102    1.6910   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1971    2.7396   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    1.3417   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149   -0.5702    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400    0.7010    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3689    1.9205   -2.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7163    0.9373   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576   -2.4176   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -1.2491   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175   -3.0848   -2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -4.3358   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909   -4.3443   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407   -2.2551    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -0.3845   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    3.3466    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    1.2257   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532   -2.2030    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984    3.7368   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4364    2.3326   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622   -1.0883    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 32  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 32  1  0  0  0  0
  6 32  1  0  0  0  0
  7 32  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 38  1  0  0  0  0
 11 18  3  0  0  0  0
 12 31  3  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 26  2  0  0  0  0
 21 39  1  0  0  0  0
 22 27  2  0  0  0  0
 22 40  1  0  0  0  0
 23 28  1  0  0  0  0
 23 41  1  0  0  0  0
 24 29  2  0  0  0  0
 24 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 43  1  0  0  0  0
 28 30  2  0  0  0  0
 28 44  1  0  0  0  0
 29 30  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11705546

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.33
10 -0.73
11 -0.56
12 -0.56
13 0.5
14 0.28
16 0.08
17 0.54
18 0.36
19 -0.14
2 -0.34
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 1.16
26 0.07
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 0.1
31 0.48
32 1.25
38 0.37
39 0.15
4 -0.34
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.34
6 -0.34
7 -0.34
8 -0.36
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 donor
1 11 acceptor
1 12 acceptor
1 8 acceptor
1 9 acceptor
6 16 19 21 22 26 27 rings
6 20 23 24 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00B29CCA00000002

> <PUBCHEM_MMFF94_ENERGY>
74.9009

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18409733971685651532
10675989 125 18131913779979021808
11578080 2 18264794124272381363
1200032 147 18041006163216035452
12596602 18 17023188249299513281
12788726 201 17476054191882596002
13636023 51 18187931625439617223
13878862 14 18194660606884540685
14114211 68 18339942458090427086
14341114 328 16950562259078492948
14931854 50 17917168138414743980
151778 21 18411979148327320128
15322687 12 18343304790523685264
1813 80 10881672460868441719
19309040 13 16373568295939708228
20465049 17 17775573056331929036
23559900 14 17677626271866403791
23845131 108 18334294309555831859
27425 322 17241055426081114612
394071 54 17676780807543760477
4058900 60 18263098694084213674
50009960 94 10087059766777881581
513532 50 15913034426908013208
5252454 2 18341607135494901846
7808743 9 18190187978192261076
9849439 229 18198608012114875856

> <PUBCHEM_SHAPE_MULTIPOLES>
592.07
14.54
4.11
2.38
25.79
4.85
0.79
-13.9
-6.31
-4.65
0.3
-3.35
-0.92
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
1253.537

> <PUBCHEM_SHAPE_VOLUME>
334.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM043146: N-{(1R)-1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl}-4-[(trifluoromethyl)thio]benzamide

Structure for CHEM043146: N-{(1R)-1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl}-4-[(trifluoromethyl)thio]benzamide

Structure