ContaminantDB: Showing structure for CHEM005648: ETHYL 2-MERCAPTO-2-METHYLPROPIONATE

14181802
  -OEChem-10091915343D

21 20  0     0  0  0  0  0  0999 V2000
   -2.7748   -0.7873   -0.0466 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    0.2569    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -1.7722    0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.3142    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    1.2033   -1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796    1.1478    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -0.5477    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -0.4210   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423    0.6060   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644    1.7836   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094    1.9230   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    0.6146   -2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    0.5172    2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446    1.8561    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035    1.7355    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082   -1.0477    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -1.0508   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770   -1.3972   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    0.1213   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.2527   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696    1.2556    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  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  7  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
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14181802

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <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>
00D865AA00000001

> <PUBCHEM_MMFF94_ENERGY>
15.2102

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15719387352191721063
12897270 3 18261101963803958575
12932764 1 18041567918962547202
13024252 1 14851601098456819617
14325111 11 18410855443238468942
14390081 3 18060418019434417936
20653085 51 18043527213954403084
21028194 46 18409165502593661926
23235685 24 18272931617791406640
23552423 10 18269278950096670318
24536 1 17770488747267109339
3248919 1 17987793012871736702
369184 2 17675922079807438840
5084963 1 18335138682971878818

> <PUBCHEM_SHAPE_MULTIPOLES>
177.33
4.38
1.39
0.98
3.49
0.18
-0.02
-0.15
0.03
-0.47
0.01
-0.5
-0.44
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.883

> <PUBCHEM_SHAPE_VOLUME>
116.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005648: ETHYL 2-MERCAPTO-2-METHYLPROPIONATE

Structure for CHEM005648: ETHYL 2-MERCAPTO-2-METHYLPROPIONATE