ContaminantDB: Showing structure for CHEM006769: METHYL 2-THIOFUROATE

61662
  -OEChem-09042108413D

15 15  0     0  0  0  0  0  0999 V2000
    2.0717   -0.9955   -0.3510 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481    1.0456    0.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.5268   -0.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518    0.0295   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -1.1859   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767   -0.8980    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275    0.3658   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780    0.4728    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584   -0.3612    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -2.1686   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -1.6015    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081    1.1584    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412    0.5108   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -1.1359    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -0.0820    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61662

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
22
21
25
1
7
18
23
2
6
15
4
20
9
16
14
24
10
5
11
27
19
26
12
17
8
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.37
10 0.15
11 0.15
12 0.15
2 -0.28
3 -0.57
4 0.05
5 -0.15
6 -0.15
7 0.8
8 -0.01
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
5 2 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000F0DE00000003

> <PUBCHEM_MMFF94_ENERGY>
7.743

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341039762142007314
11062470 55 17131830941204131699
14325111 11 18411138043222298068
20201158 50 18412544297283235742
20645464 45 17989488493950658518
20871998 184 18059858423513306119
21040471 1 18411706521141514245
23552423 10 18188776174659478431
29004967 10 18343868792564616082
369184 2 16056879104779226335
5084963 1 18342739619813442835

> <PUBCHEM_SHAPE_MULTIPOLES>
177.33
4.72
1.33
0.65
2.22
0.1
0
-0.66
0.62
-0.03
-0.06
0.14
-0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
349.69

> <PUBCHEM_SHAPE_VOLUME>
108.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006769: METHYL 2-THIOFUROATE

Structure for CHEM006769: METHYL 2-THIOFUROATE