ContaminantDB: Showing structure for CHEM006746: 4-METHYL-5-THIAZOLEETHANOL ACETATE

61192
  -OEChem-09042105043D

23 23  0     0  0  0  0  0  0999 V2000
   -2.2074    1.5161   -0.6722 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850   -0.0693    0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    0.7929   -0.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620   -1.0265   -0.5655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391    1.2203    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    0.5633    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    1.2558    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506   -0.7448    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -1.8639    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329    0.0901   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -0.1478   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -1.5862   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    0.6631    2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    2.2399    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    1.7531    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573    1.8186   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -1.5907    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -2.7338    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -2.1698    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    0.1156   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -2.0564   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222   -2.1063    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -1.6462   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61192

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.23
11 0.66
12 0.06
2 -0.43
20 0.15
3 -0.57
4 -0.57
5 0.18
6 -0.14
7 0.28
8 0.05
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
5 1 4 6 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000EF0800000001

> <PUBCHEM_MMFF94_ENERGY>
9.3708

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 10735596972483126545
11127187 94 18343868800964549551
12251169 10 9799401252371926823
12696612 119 9727342554738621370
12716758 59 18335414656037578225
12897270 3 18261392307788083800
13897977 13 8141500441196324895
15775835 57 15719662217055429893
17834072 14 18199450113826234266
18186145 218 18187925019468088420
18534176 82 18114185297183256195
18619055 16 18410293580043655342
20201158 50 18342737442228256294
20361792 2 16773793718545722744
20645476 183 17168133555452745275
20653085 51 17458352904983611245
20871999 31 18334853935441397357
22802520 49 18335982085773783937
23559900 14 18270389487643603450
2748010 2 17689713481729819402
369184 2 11672065233406090985

> <PUBCHEM_SHAPE_MULTIPOLES>
234.08
5.49
1.82
1.15
3.72
0.38
-0.11
0.58
2.55
-0.17
-0.29
-0.36
-0.02
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
457.191

> <PUBCHEM_SHAPE_VOLUME>
143.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006746: 4-METHYL-5-THIAZOLEETHANOL ACETATE

Structure for CHEM006746: 4-METHYL-5-THIAZOLEETHANOL ACETATE