ContaminantDB: Showing structure for CHEM044617: 5-chlorothiophene-2-sulfonyl chloride

2733925
  -OEChem-10101915523D

12 12  0     0  0  0  0  0  0999 V2000
   -2.5258    1.0091    1.5146 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    0.8892    0.0243 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    0.0413   -0.1858 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    1.0927   -0.1546 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818   -1.2473   -0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011    1.0054   -1.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879   -0.2900   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -1.4477    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -1.1965    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317    0.1438    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926   -2.4296    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946   -1.9649    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2733925

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.19
10 0.16
11 0.15
12 0.15
2 -0.12
3 1.55
4 -0.08
5 -0.65
6 -0.65
7 -0.02
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 4 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0029B76500000001

> <PUBCHEM_MMFF94_ENERGY>
4.608

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16805902718215104153
12932764 1 18041848302764519458
14325111 11 18335697256627886694
15775835 57 18409731759329100733
16945 1 18122623851600625314
17844478 74 17749687198381864617
18186145 218 18341900679978729396
20711983 171 16988567857460128009
21028194 46 18335418023618920692
21040471 1 18335978770301695870
23235685 24 18411698807311743832
23402655 69 18266155285328857261
23552423 10 18261388884746829550
2748010 2 18188486852967376790
29004967 10 17822580412555957632
3248919 1 17916859123696007958
5084963 1 18336261352952545025
63268167 104 18411132511425811720
8030462 33 17632284649492065007

> <PUBCHEM_SHAPE_MULTIPOLES>
205.5
5.08
1.51
0.99
1.7
0.24
-0.07
-1.37
-0.43
0.01
-0.12
-0.81
-0.33
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
377.414

> <PUBCHEM_SHAPE_VOLUME>
132

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044617: 5-chlorothiophene-2-sulfonyl chloride

Structure for CHEM044617: 5-chlorothiophene-2-sulfonyl chloride