ContaminantDB: Showing structure for CHEM063732: Isopropyl thioglycolate

81864
  -OEChem-09212617373D

18 17  0     0  0  0  0  0  0999 V2000
    3.3640    0.0026   -0.3164 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    0.6895    0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -1.0433    0.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6706   -0.1296    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012    0.7597    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930   -1.1128   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    0.0188    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511    0.8151   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -0.6770    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228    0.1700    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    1.4681    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826    1.3571   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272   -1.6758   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -1.8422   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -0.5897   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    1.8033    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    0.9158   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141   -1.1153   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81864

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.41
18 0.18
2 -0.43
3 -0.57
4 0.28
7 0.66
8 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00013FC800000001

> <PUBCHEM_MMFF94_ENERGY>
11.5708

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15267346201779140288
12716758 59 17989486337708108498
12932741 1 16486679359675700379
12932764 1 18408314493288904024
14325111 11 18186806910943195928
14390081 3 18334293184215890593
15310529 11 17895188857782663501
16714656 1 18202568375619875061
20651381 22 9439405709621021188
21040471 1 17988917826199254731
23235685 24 17530966894960277320
23552423 10 18340202007037551694
29004967 10 17022904527706396209
5084963 1 16009315425778278212

> <PUBCHEM_SHAPE_MULTIPOLES>
156.75
4.73
1.08
0.85
1.68
0.16
0
-0.54
0.65
-0.38
0.1
0.05
0.18
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
277.77

> <PUBCHEM_SHAPE_VOLUME>
104

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM063732: Isopropyl thioglycolate

Structure for CHEM063732: Isopropyl thioglycolate