ContaminantDB: Showing structure for CHEM044034: Thiofanox-sulfoxide

5491759
  -OEChem-10101915263D

33 32  0     1  0  0  0  0  0999 V2000
    1.2712   -2.2220   -0.5226 S   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2513   -0.0134    0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927   -2.3317   -1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    1.7062   -0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    0.8923    0.0241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4731   -0.3149    0.3049 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    1.2773   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512    0.3976    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    2.0555    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    0.4063   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156    2.2529   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -1.0071    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -3.6549    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533    0.5702    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731   -0.0142    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    1.3767    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    2.6934    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    2.6967    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657    1.0381   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876   -0.1906   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -0.2653    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031    1.7169   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052    2.8426   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177    2.9598   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -1.0495    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368   -1.2891    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -3.5424    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -4.5518   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -3.7459    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258   -1.2302    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133    0.9953   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777   -0.1102    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2862   -0.7457   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5491759

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
32
69
49
50
57
39
35
80
43
61
36
28
60
62
72
47
68
78
34
76
19
17
29
33
9
67
27
63
12
53
41
25
55
23
40
70
24
38
54
6
79
46
56
42
77
16
10
20
59
74
26
7
44
65
75
5
30
14
8
13
37
66
58
48
18
4
64
71
45
73
22
11
52
21
3
2
51
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 0.11
12 0.25
13 0.19
14 0.78
15 0.3
2 -0.09
3 -0.5
30 0.37
4 -0.57
5 -0.51
6 -0.73
7 0.06
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
4 7 9 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0053CC2F00000001

> <PUBCHEM_MMFF94_ENERGY>
25.8358

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411699889669752742
12346645 6 18411419501303989173
12532896 13 18125152986147945594
12592029 89 18410295800378535746
12932764 1 17489011700667235233
13380535 76 18334015029406986723
13836976 161 18409168848098866261
14251717 144 18412829057777942159
14252887 29 18188224160462796587
15775835 57 18271526514940479485
16945 1 17749659792163997824
17990270 104 18265332802885460435
18186145 218 17988370367766089560
20645476 183 17972330778371300596
20645477 70 18337384942895177631
20671657 1 18343302539586503179
20711985 344 17475233982389074286
21054139 6 18127113389784884503
21501502 16 18196376922865489593
21524375 3 18341898540557488710
22713019 99 18272104785632810356
23530152 11 18339083820786854246
23557571 272 17385722457551935029
23558518 356 17549806133412520128
257057 1 17687463464533796746
2748010 2 18193570075616486202
3060560 45 18408606980667166068
33824 294 18411981377674049955
528862 383 18340484473983201511
58051976 378 18411136944159056863
58554843 112 18410853231066665050
5902787 121 17903354810251768155
7364860 26 18341611460563989394
81228 2 17476915126687775170
81539 233 18333450962661815535

> <PUBCHEM_SHAPE_MULTIPOLES>
284.97
6.2
3.37
1
9.28
3.21
-0.01
-2.31
0.26
-2.88
-0.12
-0.59
-0.13
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
528.924

> <PUBCHEM_SHAPE_VOLUME>
182.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044034: Thiofanox-sulfoxide

Structure for CHEM044034: Thiofanox-sulfoxide