ContaminantDB: Showing structure for CHEM005430: 2,5-DIMETHYL-3-MERCAPTOTETRAHYDROFURAN

20442793
  -OEChem-09042104243D

20 20  0     1  0  0  0  0  0999 V2000
   -2.1112    1.4796   -0.4640 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -0.5936   -0.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    0.2845    0.5053 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2073    0.8837    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -0.9018   -0.3567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1039    0.6074   -0.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5635   -2.1869    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    0.4271    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -0.0102    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    1.9441    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778    0.3415    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -1.0946   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    1.4112   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -2.0793    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -2.4790    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048   -3.0029   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965   -0.4255    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    0.2124   -0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648    1.3241    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575    0.6693   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20442793

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
9
3
10
5
6
14
13
16
11
8
12
15
7
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
2 -0.56
20 0.18
3 0.23
5 0.28
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0137EEA900000004

> <PUBCHEM_MMFF94_ENERGY>
16.3643

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15333516804382328909
137420 1 10034730181389425159
21040471 1 18410578357459969420
29004967 10 16630255795612244900
5084963 1 18342737429285371097

> <PUBCHEM_SHAPE_MULTIPOLES>
162.62
2.57
1.86
0.91
0.65
1.16
-0.05
-1.45
0.26
-0.61
-0.14
-0.03
-0.04
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
304.663

> <PUBCHEM_SHAPE_VOLUME>
105.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005430: 2,5-DIMETHYL-3-MERCAPTOTETRAHYDROFURAN

Structure for CHEM005430: 2,5-DIMETHYL-3-MERCAPTOTETRAHYDROFURAN