ContaminantDB: Showing structure for CHEM044035: Thiofanox-sulfone

5491760
  -OEChem-10101915263D

34 33  0     0  0  0  0  0  0999 V2000
   -1.3474    1.9584    0.2095 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573    1.6057    0.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061    2.2083    0.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.0257   -0.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -1.4903    0.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -0.9679   -0.0329 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035    0.5678   -0.2788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -1.6036   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -0.6194   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    0.7158   -1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219   -1.4320   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -3.0663   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715   -1.3343    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    3.4051   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733   -0.4048    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    0.4316   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    1.0585   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148    0.6664   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800   -2.2121   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -0.4762   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655   -1.5042   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536   -3.2818   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239   -3.2771    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -3.7712    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -2.2413    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658   -0.9956    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741   -0.5945    1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    3.6347   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    3.2067   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    4.2325   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756    1.4274   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260    1.2508    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479    0.5119   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470   -0.5266    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5491760

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
15
7
26
13
31
25
33
28
20
19
3
21
17
6
24
14
16
22
30
11
18
27
10
4
32
8
12
5
9
29
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 1.09
10 0.17
14 0.11
15 0.78
16 0.3
2 -0.65
3 -0.65
31 0.37
4 -0.09
5 -0.57
6 -0.51
7 -0.73
8 0.06
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
4 8 11 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0053CC3000000001

> <PUBCHEM_MMFF94_ENERGY>
31.93

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.48

> <PUBCHEM_SHAPE_FINGERPRINT>
11357001 24 18334017189553860472
12173636 292 18337952273134914580
13027679 85 18193839468955740223
13764800 53 18271813371706332616
15490181 7 17906742401545346119
16945 1 18340779250621340359
19868273 325 18341614866436073374
200 152 18335974380666031398
20510252 161 18413107238493572810
21061003 4 18194405725749357227
21501502 16 18339356362563892142
21524375 3 17905321832343028141
220403 375 17830739755539404649
2306618 200 18131354098463303650
23402539 116 18272082838234377039
23526114 1 17762334017152475854
23557571 272 18131081450066398820
23558518 356 18187653444660494586
23598291 2 17896592895888539426
23598294 1 18410573968161739866
2748010 2 17689735060041341621
68521 5 18410572915762740453
7364860 26 17404019717864534631
81228 2 18412554210157107355

> <PUBCHEM_SHAPE_MULTIPOLES>
299.68
6.17
3.4
1.02
10.67
1.75
0.11
-0.96
-0.01
-3.23
-0.12
-0.73
0.07
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.49

> <PUBCHEM_SHAPE_VOLUME>
188.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044035: Thiofanox-sulfone

Structure for CHEM044035: Thiofanox-sulfone