ContaminantDB: Showing structure for CHEM004404: Phosphoric acid, dimethyl 4-(methylthio) phenyl ester

18621
  -OEChem-10091907393D

28 28  0     0  0  0  0  0  0999 V2000
   -4.6663    0.0857    0.2110 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    0.0979    0.4626 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702   -0.9696    0.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137    1.2352   -0.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -0.6843    0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468    0.6060    1.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762   -0.7263    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417    0.5214    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -1.7284   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -0.2312    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    0.7696    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -1.4802   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    2.2569   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -1.2210   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    1.4683   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    1.3300    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -2.7024   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601    1.7483    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256   -2.2725   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836    2.9237   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912    1.8268   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566    2.8307    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -0.4391   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -2.0064   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065   -1.6550   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3945    1.1975   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153    2.3578   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796    1.7037   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18621

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
41
44
51
59
19
58
29
46
8
50
65
37
55
36
2
18
64
21
45
28
25
42
62
63
39
12
10
57
22
31
66
49
23
20
60
54
43
61
7
56
38
48
9
26
11
40
15
3
53
14
34
47
27
4
32
35
16
5
24
30
13
33
17
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.33
10 0.1
11 -0.15
12 -0.15
13 0.28
14 0.28
15 0.23
16 0.15
17 0.15
18 0.15
19 0.15
2 1.51
3 -0.35
4 -0.55
5 -0.55
6 -0.7
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
1 6 acceptor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000048BD00000001

> <PUBCHEM_MMFF94_ENERGY>
33.6304

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342449361707765723
12670546 56 16805591569773646961
12932764 1 16877931771963481938
14115302 16 18201725058801861450
14252887 29 11386372495578528217
14289901 80 14634863150386962819
15536298 74 18411705421651121980
15775835 57 18261678189274782644
17834072 8 18341615875785160175
18186145 218 17676762158278256879
200 152 16056875810771477355
20279233 1 16487258789482063334
20645477 56 18339921627340960969
20645477 70 17561368374341396358
21119208 17 18411421687236731423
21501925 9 9511455619899386835
21503847 285 17821450161947743924
23402539 116 16845289389607071385
23402655 69 18410016545952547588
23559900 14 18202002131743159178
3286 77 17275101700134152688
474 4 17242176970659504444
4990 188 16702301248268140077
633830 44 18186796998158722303
69090 78 17489581255984945887
7364860 26 18272093859362901864
90127 26 18040442100776303305

> <PUBCHEM_SHAPE_MULTIPOLES>
292.91
8.91
1.85
1.07
3.29
0.38
-0.17
2.17
2.11
-0.67
0.57
-0.58
0.21
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
560.441

> <PUBCHEM_SHAPE_VOLUME>
181.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004404: Phosphoric acid, dimethyl 4-(methylthio) phenyl ester

Structure for CHEM004404: Phosphoric acid, dimethyl 4-(methylthio) phenyl ester