ContaminantDB: Showing structure for CHEM006508: S-METHYL BENZOTHIOATE

80024
  -OEChem-09042102183D

18 18  0     0  0  0  0  0  0999 V2000
    2.3497   -0.8421    0.6624 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    1.5108   -0.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627    0.1596    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    1.2064    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -1.1403   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399    0.9533    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   -1.3934   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -0.3465   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676    0.4225    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547   -0.5302   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    2.2251    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -1.9807   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    1.7682    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631   -2.4043   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736   -0.5433   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -1.2891   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632    0.4538   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -0.5784   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  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 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80024

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.37
10 0.23
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
3 0.09
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0001389800000003

> <PUBCHEM_MMFF94_ENERGY>
26.5915

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18268169620695369462
12932764 1 17749100084799881232
13024252 1 15647055945625442377
14128692 85 18410575115028536856
14144814 61 18409164385717607258
14325111 11 18411699889411478248
14993402 34 18335699399521233342
16945 1 18410006598686788635
20645464 45 17132114636673731007
20653085 51 17168133547105293501
207724 885 18261675874392560816
20871998 184 18059574736638825055
21040471 1 18342459201604538641
23402539 116 17846488202571344213
23463225 33 18191864531408695018
23552423 10 18261390121496573950
2748010 2 18266733761071782815
369184 2 15554440799541206323
5084963 1 18342173362650859609
7364860 26 18199466743823864864

> <PUBCHEM_SHAPE_MULTIPOLES>
203.78
5.18
1.49
0.7
3.18
0.07
0.05
-0.79
-0.16
-0.34
-0.06
0.16
-0.04
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.053

> <PUBCHEM_SHAPE_VOLUME>
122.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006508: S-METHYL BENZOTHIOATE

Structure for CHEM006508: S-METHYL BENZOTHIOATE