ContaminantDB: Showing structure for CHEM021177: Thioglycolate

5086465
  -OEChem-10091915573D

8  7  0     0  0  0  0  0  0999 V2000
   -1.9890    0.0442   -0.4252 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972    1.3003    0.0936 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4688   -0.7645   -0.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695   -0.6163    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    0.0364    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -0.3352    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365   -1.7059    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    1.3270   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5086465

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
2 -0.9
3 -0.9
4 0.12
5 0.91
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
3 2 3 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
004D9D0100000001

> <PUBCHEM_MMFF94_ENERGY>
5.8277

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.277

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 7853559206421713998
20096714 4 18261385680864386733
21015797 1 10300659777348860474
24536 1 18341324600004153723
29004967 10 18343303643292618123
5943 1 13481363474098626874

> <PUBCHEM_SHAPE_MULTIPOLES>
95.01
2.14
1.03
0.74
0.86
0.21
-0.01
-0.09
0.44
-0.22
-0.06
0.1
-0.07
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
161.842

> <PUBCHEM_SHAPE_VOLUME>
65.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM021177: Thioglycolate

Structure for CHEM021177: Thioglycolate