ContaminantDB: Showing structure for CHEM004460: Chlorosulfonic acid

24638
  -OEChem-09292112463D

6  5  0     0  0  0  0  0  0999 V2000
    1.8494   -0.0006   -0.3131 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    0.0002    0.1106 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035   -0.0024   -1.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967    1.2683    0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -1.2655    0.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -0.7725   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24638

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.19
2 1.67
3 -0.68
4 -0.65
5 -0.65
6 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 2 3 4 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>
0000603E00000001

> <PUBCHEM_MMFF94_ENERGY>
1.7637

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.351

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10445996445692182122
20096714 4 17695363485728196680
21015797 1 8861218835440949763
24536 1 18410303510155684908
5943 1 13592454796063896987

> <PUBCHEM_SHAPE_MULTIPOLES>
91.01
1.6
1.1
1.09
1.23
0
-0.33
0
-0.2
-0.26
0.38
-0.34
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
143.505

> <PUBCHEM_SHAPE_VOLUME>
65.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004460: Chlorosulfonic acid

Structure for CHEM004460: Chlorosulfonic acid