SynCED: Showing structure for CHEM044373: dimethylsulphamoyl chloride

83372
  -OEChem-10101915433D

13 12  0     0  0  0  0  0  0999 V2000
   -1.2106   -0.3626   -1.7156 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    0.0605    0.2300 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810   -1.0374    0.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    1.4192    0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    0.0122    0.3214 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562   -1.2729   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    1.1811   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -1.2858    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -1.4047   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -2.1136    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    1.2272   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    1.1054    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638    2.1071    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83372

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.19
2 1.62
3 -0.65
4 -0.65
5 -0.85
6 0.36
7 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
000145AC00000001

> <PUBCHEM_MMFF94_ENERGY>
7.7745

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 17630020870940901038
20096714 4 18265061240603578752
20711978 78 18340780302846097282
23552333 60 17344888918603754127
24536 1 18334850619541735960
29004967 10 18193282016301949667
5943 1 12907664579382885857

> <PUBCHEM_SHAPE_MULTIPOLES>
133.06
2.29
1.43
1.23
0.63
0.16
-0.36
-0.08
-0.32
0.3
0.07
-0.71
-0.27
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
217.71

> <PUBCHEM_SHAPE_VOLUME>
94.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM044373: dimethylsulphamoyl chloride

Structure for CHEM044373: dimethylsulphamoyl chloride