Showing structure for FDB009866 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)

53338773
  -OEChem-09042104363D

41 41  0     0  0  0  0  0  0999 V2000
    0.2162   -2.4860   -1.6081 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.5448    0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    2.3016   -1.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969   -2.5289    0.6742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.7555    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761    2.0956    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392    3.0176    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    0.8337   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    1.1703   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008    2.7068    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2244   -0.0841   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778    1.8640   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -1.8079   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.3821   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   -2.1312   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -2.2030    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -1.9665    2.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687   -2.7003   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890    1.2293    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    1.0719   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051    2.6343   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    2.7653    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    3.5447   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1575    3.6960    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213    0.3006    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069    0.1599   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    1.7151   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8185    1.8274    0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    3.6406    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    2.2084    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2506    0.1795   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254   -0.7477   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561   -0.6375    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694   -1.9372    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   -2.5183   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -0.1903   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -0.2386   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710   -0.9651    2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -2.0459    2.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937   -2.7019    2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -2.9609   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53338773

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.06
12 0.66
13 0.18
14 0.28
15 -0.14
16 0.05
17 0.18
18 0.23
2 -0.43
3 -0.57
4 -0.57
41 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 11 hydrophobe
1 3 acceptor
1 4 acceptor
3 5 7 10 hydrophobe
3 6 8 9 hydrophobe
5 1 4 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
032DE29500000001

> <PUBCHEM_MMFF94_ENERGY>
5.6189

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.46

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17760935434357303172
12400796 359 17617348729153830770
12553582 1 17763181337344479801
12596599 1 17414448186253238125
14251705 54 18053100623327527685
14251711 518 16172586996907099760
17492 54 18336278837938506692
20645477 70 18410568449688225693
21197605 99 18051981617466200483
23557571 272 17190638101746453195
23558518 356 17759230091727702897
23596394 208 18189315915411810757
238 59 18336274457061568537
2803657 2 17910350070593753734
3014063 31 17836921575152079255
6443956 14 18195811769462509389
81228 2 17328009379756828233
8199 65 18339644434267413156

> <PUBCHEM_SHAPE_MULTIPOLES>
357.56
6.22
4.6
1.37
9.75
0.74
-0.48
1.4
1.86
-1.93
-0.16
-0.69
-0.88
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.342

> <PUBCHEM_SHAPE_VOLUME>
220.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI