ContaminantDB: Showing structure for CHEM043299: 2-(isopropylthio)-3-(2,2,2-trifluoroethoxy)pyridine

12992128
  -OEChem-10101915003D

28 28  0     0  0  0  0  0  0999 V2000
   -1.0724   -1.3982   -1.1792 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -1.1787   -0.0076 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    0.1430    1.0672 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    0.4167   -1.0759 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438    0.9287   -0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518    0.4235   -0.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   -2.4780    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -3.9375   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271   -2.1162    1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525    0.2172   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    1.1641   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    1.0264    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135    2.4018    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403    2.6515    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    0.0975    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    1.6383    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691   -2.3214    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -4.5975    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -4.2017   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -4.1597   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910   -2.8045    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -1.1097    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566   -2.1896    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    0.7530    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    2.0588    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    3.1837    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431    3.6094    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101    1.7827    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12992128

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.33
10 0.41
11 0.08
12 0.28
13 -0.15
14 -0.15
15 1.02
16 0.16
2 -0.34
26 0.15
27 0.15
28 0.15
3 -0.34
4 -0.34
5 -0.36
6 -0.62
7 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
1 6 acceptor
3 7 8 9 hydrophobe
6 6 10 11 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00C63E8000000001

> <PUBCHEM_MMFF94_ENERGY>
39.4875

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12035759 4 17838302261134774647
12553582 1 17906179803463160510
14022349 108 17619354199686978777
15279307 12 18259989245325937426
15309172 13 18265901258945004041
15502708 68 17977387135857704409
16945 1 18413387639739145461
20510252 161 18201719505409661249
20645476 183 18188509998314299484
20871998 184 18201161052260027461
21524375 3 18055913199761950845
22344851 341 17838906936447731289
23419403 2 17128438025042436355
23559900 14 18342454829987266264
23728640 28 18410566271543662490
257057 1 17834952353810384995
305870 269 18050570634192556725
43471831 8 18194402187044101057
58807428 26 18196939868407860393
7364860 26 17475797546411919223
81228 2 18340756148013282645
81539 233 18047192943230840149
9709674 26 18272368685455737126

> <PUBCHEM_SHAPE_MULTIPOLES>
300.45
4.91
3.89
1.04
5.78
2.72
-0.07
-0.97
-0.34
-3.74
-0.53
0.09
0.36
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
597.154

> <PUBCHEM_SHAPE_VOLUME>
181.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043299: 2-(isopropylthio)-3-(2,2,2-trifluoroethoxy)pyridine

Structure for CHEM043299: 2-(isopropylthio)-3-(2,2,2-trifluoroethoxy)pyridine