ContaminantDB: Showing structure for CHEM033633: 3-Bromosulfolane

95637
  -OEChem-03252312103D

15 15  0     1  0  0  0  0  0999 V2000
   -2.4314    1.0339   -0.3151 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    0.2180   -0.0258 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673   -0.4907    0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    1.5074   -0.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302    0.3297    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -0.3024    0.6550 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2328   -0.8799   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329   -1.4161   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469    1.3722    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -0.2613    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -0.6715    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -1.6760   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172   -0.2976   -1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360   -1.7870   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -2.2637    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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
  2  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
95637

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.23
2 1.09
3 -0.65
4 -0.65
5 0.11
6 0.23
7 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
5 2 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001759500000001

> <PUBCHEM_MMFF94_ENERGY>
9.1541

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.313

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 17621036898874493342
21040471 1 17774740700286252979
21922407 69 17753050788944791170
23235685 24 17773900677644806417
24536 1 17845398620227188547
29004967 10 17894908538284109026
5084963 1 18413384350084061171

> <PUBCHEM_SHAPE_MULTIPOLES>
162.69
2.72
1.4
1.12
0.55
0.12
0.07
-0.73
-0.11
0.14
-0.33
-0.02
-0.06
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
293.655

> <PUBCHEM_SHAPE_VOLUME>
107.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM033633: 3-Bromosulfolane

Structure for CHEM033633: 3-Bromosulfolane