Showing structure for FDB009864 (2-(4-Methyl-5-thiazolyl)ethyl hexanoate)

3023839
  -OEChem-09042104363D

35 35  0     0  0  0  0  0  0999 V2000
    2.6378    0.2985    1.5268 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -1.9569   -0.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -2.1619    1.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499    1.8234   -0.4441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    0.1221   -0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373    1.1601   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252   -1.2394   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919    2.4997    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -1.9243   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324   -2.4910    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -1.8474    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    3.5216    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -0.4183    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016    0.5138   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    0.2691   -2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    1.8307    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904    0.4791   -1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    0.0062    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    1.3005   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    0.8043    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530   -1.9492   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -1.1467   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    2.8880   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0264    2.3615    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769   -2.2055   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -2.3773    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721   -2.2725    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370   -3.5788    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    3.1807    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    3.6996   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038    4.4748    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -0.4215   -2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -0.1519   -2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    1.2009   -2.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742    2.7498    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3023839

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
53
149
128
137
63
5
113
152
145
150
141
115
174
15
151
27
59
156
97
78
125
72
14
29
60
40
51
71
96
88
89
161
41
46
67
136
100
109
165
106
3
99
104
92
9
116
30
25
177
45
82
33
135
84
108
132
21
181
73
175
23
17
20
83
62
54
170
129
11
76
69
173
74
13
168
12
57
140
95
114
87
119
91
36
48
34
93
107
80
16
77
61
148
133
110
123
171
157
167
22
143
176
1
138
66
144
49
85
38
52
180
146
154
81
4
105
127
37
134
7
68
130
35
58
102
47
75
43
65
101
18
117
153
103
112
120
139
121
160
164
55
126
111
26
166
24
42
163
172
28
162
142
147
131
98
39
155
70
19
8
159
10
178
86
118
94
31
169
56
32
44
122
90
79
179
50
6
158
124
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.28
11 0.66
13 -0.14
14 0.05
15 0.18
16 0.23
2 -0.43
3 -0.57
35 0.15
4 -0.57
7 0.06
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 3 acceptor
1 4 acceptor
4 5 6 7 8 hydrophobe
5 1 4 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
002E23DF00000002

> <PUBCHEM_MMFF94_ENERGY>
7.2399

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
13132413 78 18124596375634889998
13764800 53 18188500197473242643
1420 336 18268146453130194817
15775835 57 18196379117287803165
23419403 2 16824104011952360162
23557571 272 17916301821798992055
3797600 57 16376382018186574850
5939293 188 17188402773090396601
7832392 63 17765708023517750583

> <PUBCHEM_SHAPE_MULTIPOLES>
316.4
4.75
3.67
1.38
1.45
0.9
0.44
1.31
-0.54
1.54
-0.95
-0.73
0.07
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.324

> <PUBCHEM_SHAPE_VOLUME>
194.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI