Showing structure for FDB017050 (2-Butyl-5-methyl-4-propyloxazole)

525779
  -OEChem-09042108483D

32 32  0     0  0  0  0  0  0999 V2000
    0.2357   -1.5512    0.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218    0.3540   -0.9454 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -0.3837   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    0.3886    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449   -0.2222   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    0.3986   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -0.4754   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    0.5087   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -1.3792    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    1.3920    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414    1.3092    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -2.3992    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637    2.0598    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914   -1.3935   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096    0.1157   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834   -0.1157    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    1.3901    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995    0.9254   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -0.3769   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536   -0.4898   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426    0.9970   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    0.8687    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365    2.1656    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515    0.8323    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    2.3251    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053    1.3811    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810   -2.7487    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067   -2.0043    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687   -3.2603    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863    2.6245   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662    1.3160    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6693    2.7536    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
525779

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
105
118
44
78
33
101
48
41
127
92
32
34
96
83
124
8
104
52
66
70
16
87
47
135
3
43
81
123
97
25
57
54
120
98
23
60
136
19
40
134
35
132
102
76
69
84
31
106
77
119
29
20
13
42
109
75
88
50
2
82
79
21
133
12
65
74
46
22
129
99
91
4
103
122
28
11
30
51
53
100
126
59
7
64
131
58
56
94
10
63
130
37
117
27
93
68
114
89
17
128
62
26
86
107
38
61
108
121
72
5
18
80
24
36
90
95
6
73
110
45
112
67
39
55
14
15
115
71
9
85
49
113
116
111
125

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
12 0.18
2 -0.57
3 0.18
5 0.05
6 0.18
7 0.3
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 13 hydrophobe
5 1 2 5 7 9 rings

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000805D300000001

> <PUBCHEM_MMFF94_ENERGY>
-0.9994

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 16773505608102853653
122479 349 18341895207805363324
12251169 10 17967252013750615900
14178342 30 18113905991307851162
14445660 50 18113619019173395460
15279308 16 18202289116830516990
1741750 31 18411140225055277938
18186145 218 18338239236953034135
20112054 13 18334298626192590853
20645477 56 18410863152493788340
20645477 70 17060068008394120926
20871999 31 16343404177546966021
21339142 149 18411979200125683047
22079108 93 18411142420469368441
22926399 37 16343984723501168744
23402539 116 18338227288940059767
23403322 49 8285936682847426968
23500284 214 18411984650011757697
23557571 272 18269857439320591478
23559900 14 18337686235030412246
2916195 48 18272086080781769449
3086196 2 18044093681602318210
57096353 35 13110969738441657556
57265010 4 18188203312206257864
58807428 26 17894909598935679874
8030462 33 13326579527356948318
90316 7 17458614640654730908

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
8.68
2.07
0.99
7.1
0.49
-0.03
-7.09
-2.34
-2.2
-0.8
0.14
0.07
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
502.937

> <PUBCHEM_SHAPE_VOLUME>
156.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI