ContaminantDB: Showing structure for CHEM011206: Acetic acid, 2-mercapto-, isooctyl ester

34306
  -OEChem-10101915443D

33 32  0     0  0  0  0  0  0999 V2000
    6.4137   -0.4409    0.0127 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -0.4329   -0.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    1.2788    0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828    0.8683    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   -0.0428   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0470    0.1543    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    0.7200   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649   -0.2366   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1039   -0.7796    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3300   -0.6391   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.5103   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    0.0879    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -1.0478   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623    1.5398   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030    1.5139    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -0.7303    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   -0.6572   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8252    0.9196    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702    1.3244    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    1.4123   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299   -0.8332   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136   -0.9566    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8230   -0.2528    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532   -1.6522    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1243   -1.1556    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306   -1.4710   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3416   -1.0584   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2596    0.0070   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    1.0838    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    1.1973   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -1.5976   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455   -1.7123    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346    0.1233    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 33  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34306

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
109
4
30
80
71
72
11
18
97
39
51
37
114
112
95
13
9
75
43
73
76
107
103
3
119
17
47
84
120
96
38
14
115
57
68
62
92
40
89
33
77
113
98
116
58
108
83
67
12
23
79
87
5
42
2
22
25
61
54
86
85
55
46
16
41
52
94
104
19
110
31
60
27
49
59
34
56
63
74
70
106
36
105
26
88
32
101
66
65
64
21
78
117
81
50
111
20
8
10
99
28
93
15
6
44
48
69
91
102
45
24
118
7
90
35
82
29
53
100

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.41
11 0.28
12 0.66
13 0.29
2 -0.43
3 -0.57
33 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
3 6 9 10 hydrophobe
5 4 5 6 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000860200000001

> <PUBCHEM_MMFF94_ENERGY>
10.0309

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17489590086511273585
11287383 113 18113622312970303816
117890 112 11386364833277835454
12091667 2 18342175553300458205
13533116 47 15410620225570251934
14123238 8 18343865524010049397
1420 363 18333455339112086363
14251718 22 16660368086276273922
14251731 8 17240483615425668731
15048467 5 10737285740290794503
15242439 84 17458063767901191616
15716309 27 18130788958034421367
17834072 33 18273493493981982940
17834072 8 17458060465361458919
17834076 25 18410575080373386388
17844677 252 18341899588614346737
19489759 90 16588022399075812885
20281389 69 11095880454057752794
20645477 70 18340206293895370318
21150785 3 12540704755508890643
220451 1 17274824653558868190
23402539 116 18130784547472332109
23559900 14 17822292422061481760
300161 21 8718824263072738128
42788 4 18412262826764762796
49783359 22 17989203746477893855
57483677 66 18413105043812926190
8209 1 18408040701771166220

> <PUBCHEM_SHAPE_MULTIPOLES>
259.64
16.72
1.03
0.86
6.4
0.06
0
-3.68
-0.06
0.2
0.03
-1.26
-0.19
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
466.432

> <PUBCHEM_SHAPE_VOLUME>
168.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011206: Acetic acid, 2-mercapto-, isooctyl ester

Structure for CHEM011206: Acetic acid, 2-mercapto-, isooctyl ester