ContaminantDB: Showing structure for CHEM011485: 1,3,4-Thiadiazole, 2-(methylsulfonyl)-5-(trifluoromethyl)-

5062481
  -OEChem-10101915133D

16 16  0     0  0  0  0  0  0999 V2000
   -2.8022    0.3208   -0.0011 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    1.0878   -0.0022 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.9576   -0.0017 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585    0.8800   -1.0880 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344    0.8775    1.0922 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223    0.9837    1.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    0.9831   -1.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -1.3692    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247   -1.3890    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761   -0.1547   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502   -1.2372    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -0.1742   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709    0.1491   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -1.7937    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7237   -1.0356    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835   -1.7913   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5062481

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 1.26
10 0.32
11 0.11
12 0.2
13 1.2
2 -0.08
3 -0.34
4 -0.34
5 -0.34
6 -0.65
7 -0.65
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
5 2 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
004D3F5100000002

> <PUBCHEM_MMFF94_ENERGY>
8.638

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.883

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18113341907313751884
11062470 55 9223234039729817027
11132069 177 18408035212940189865
12032990 46 18411704287410633519
124424 183 16732972107565436757
12932764 1 17968097482299765395
14144814 61 18342738515822238001
14325111 11 18410575088984439463
14993402 34 18260553363104164653
15775835 57 18335140878048281277
16945 1 18410856542470632297
18186145 218 18272655636173020876
190213 19 18412542111002112949
200 152 18130496522949966135
21028194 46 18410011039498434295
23402539 116 17346590855234559084
23402655 69 18266721508353378109
3248919 1 18060134293599431895
5084963 1 18334856168950673161
57812782 119 18113893896848185355

> <PUBCHEM_SHAPE_MULTIPOLES>
231.71
6.41
1.37
0.92
0.41
0.21
0
-0.17
0.02
-0.34
0
-0.2
-0.33
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.412

> <PUBCHEM_SHAPE_VOLUME>
142

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011485: 1,3,4-Thiadiazole, 2-(methylsulfonyl)-5-(trifluoromethyl)-

Structure for CHEM011485: 1,3,4-Thiadiazole, 2-(methylsulfonyl)-5-(trifluoromethyl)-