ContaminantDB: Showing structure for CHEM005136: CIS- AND TRANS-5-ETHYL-4-METHYL-2-(2-BUTYL)-THIAZOLINE

73456809
  -OEChem-10091915213D

31 31  0     1  0  0  0  0  0999 V2000
   -0.6544   -1.4578    0.3582 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    0.9758   -0.3571 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -0.6452    0.4751 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6822   -0.4567   -0.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7697   -0.0386    0.3885 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1583    0.1130   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807    1.1422    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -0.2190   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263   -0.1862    1.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129   -0.3243   -1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    2.5305    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -1.4338   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189   -1.7116    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -0.7970   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    0.1017    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342   -0.0623    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    1.1955   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298    0.6680   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911   -0.2923   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374    0.8681    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -0.2926    2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798   -0.7831    2.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -0.0213   -2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -1.4100   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    0.1411   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006    2.6475    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    2.6949   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    3.2744    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -2.3762   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251   -1.4377   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0888   -1.4171    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73456809

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
34
45
28
26
65
33
23
61
1
71
52
64
57
44
73
48
62
53
58
60
67
49
40
66
29
75
42
68
54
70
25
55
50
74
27
37
41
47
56
39
38
18
46
72
3
19
31
2
59
22
9
51
32
69
36
14
21
17
30
16
43
63
12
24
35
10
13
11
8
15
20
7
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
11 0.06
2 -0.7
4 0.48
5 0.29
7 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 9 hydrophobe
5 1 2 4 5 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0460DCA900000004

> <PUBCHEM_MMFF94_ENERGY>
18.8427

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271227392169730251
11206711 2 18335980887441082733
12032990 46 18341336694632436023
12932741 1 17488729078501616496
12932764 1 17560507435087794694
13380535 21 17984713207629558533
14993402 34 18259986002230139639
16945 1 18408604764179198066
17844478 74 17418091014035935952
18175812 5 17274818086516812647
20645477 70 17907003338479603535
21293036 1 18187929520588702327
21501502 16 18194404385830369510
22802520 49 17702106859440197572
228727 97 18040720268137397136
23236772 104 17894926100115517736
23402539 116 18410287012959662214
23532345 42 18269824475393866371
23552423 10 17898849045818338754
23557571 272 18202003222860141720
23598294 1 18337391530937186153
2748010 2 17976824503505009803
3248919 1 17604154735707298794
3286 77 16630528452936856795
449060 23 18060137678197328207
5084963 1 17988924457285862034
7364860 26 17838896293487266273
77492 1 17749107742895303696
8030462 33 18113621153481991242
81228 2 18340762629504164809

> <PUBCHEM_SHAPE_MULTIPOLES>
245.82
5.51
1.77
1.23
0.38
1.06
0.27
-1.7
-1.79
-1.5
0.06
1.12
-0.16
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
462.585

> <PUBCHEM_SHAPE_VOLUME>
155.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005136: CIS- AND TRANS-5-ETHYL-4-METHYL-2-(2-BUTYL)-THIAZOLINE

Structure for CHEM005136: CIS- AND TRANS-5-ETHYL-4-METHYL-2-(2-BUTYL)-THIAZOLINE