Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

16773
  -OEChem-10091909233D

34 34  0     0  0  0  0  0  0999 V2000
    2.3531   -2.8434    0.6519 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    2.7316   -0.8779 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086   -0.0678    1.7725 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -0.1076    1.9983 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715   -0.3611    0.7835 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056   -0.0511    0.2620 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -1.0787   -0.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    1.3449   -0.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794   -2.4760   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    2.5868    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    0.0160    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1045    0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922   -3.1789   -1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    3.6920   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655   -1.2730    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839    1.1340    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    1.2041   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -1.2030   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554    0.0356   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -2.6867    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841   -2.8274   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923    2.5930    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    2.7201    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888    0.9626    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   -0.8033    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -4.2614   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -2.9680   -2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886   -2.8354   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241    4.6653   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435    3.6983   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955    3.5650   -1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865    2.0516    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353   -2.1031   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3765    0.0751   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16773

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.28
11 0.46
12 0.1
15 0.18
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 -0.18
3 -0.48
32 0.15
33 0.15
34 0.15
4 -0.33
5 -0.68
6 1.47
7 -0.55
8 -0.55
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 12 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000418500000001

> <PUBCHEM_MMFF94_ENERGY>
22.0266

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18343022215888043678
10803635 8 18271807856994899446
11543360 7 18340490070710313824
12173636 292 17894636950243285139
12363563 72 15482661356096148712
12553582 1 17131551648123737467
12670546 177 18200881785065350560
13103583 49 9222695283796640340
14251751 93 18410290294225031203
14251757 5 18201441402234848651
17921350 177 17320685077120551534
18785283 64 17621044158234276601
20645477 70 18271818869570549954
20693207 138 17560228245334138865
21709351 56 18408326566948251854
21864079 5 17895191065232901937
221357 26 18408046203825245833
22393880 68 18342460344282071846
22907989 373 18272075124583422077
23402655 69 18336834104585896792
2838139 119 18116158951638542740
312425 83 18411422782769948892
46194498 28 18340780277281690926
5281201 14 18336554819720779744
58051976 100 18201440324171937067
633830 44 17749112166912078898

> <PUBCHEM_SHAPE_MULTIPOLES>
398.41
11.51
3.81
1.64
0.9
1.14
0.24
3.84
-2.71
-2.08
-2.18
-0.48
-0.58
-1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.696

> <PUBCHEM_SHAPE_VOLUME>
260

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

Showing structure for #

Structure for #<Compound:0x578be50>