Showing structure for FDB009404 (Ethyl 3-octenoate)

5364397
  -OEChem-09042104263D

30 29  0     0  0  0  0  0  0999 V2000
   -3.2923    0.1595    0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -0.9717   -0.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945   -0.2161    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    1.0217   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066   -0.3411   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    1.1256    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065   -1.5904    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    1.1113   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    1.2227    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201    0.0006   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1883   -0.9252   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5451   -0.5970    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -0.1638    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181   -1.1157    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    1.9248    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738    0.9888   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3977    0.5411    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7632   -0.3780   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787    1.2217    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941   -1.5723    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570   -2.4928    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145   -1.6589   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    1.0307   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    1.3183    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858    2.1060   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778   -1.0709   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -1.8403    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2565   -1.4072    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4686   -0.4306    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403    0.3261    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  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  2  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5364397

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 0.28
19 0.15
2 -0.57
23 0.15
4 0.14
6 -0.29
8 -0.29
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051DAAD00000001

> <PUBCHEM_MMFF94_ENERGY>
0.4074

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 10231751210846942890
114248 4 15213019366620925028
12616999 72 15068610591845266240
12714333 28 12251902611725031254
13551218 46 18201439130034314134
13690532 89 18409449202068117197
14123255 352 9727626220407083186
1420 369 18411419475866806570
14251718 22 10665231466858555417
14251731 8 18260827068880838013
14252887 29 17489877007828275614
14455015 7 18114187453594345211
15477762 27 18259705597544297868
15501527 24 11746938706813872243
17834072 32 9439105577596799834
17834072 8 18187636986719986237
17834076 25 8502656999764894523
20605781 2 9655576309643524682
20621476 21 16806469053083135123
20645477 70 18187364346369521284
20724930 31 18411698781979718480
20767249 142 18335139769999810810
20767249 213 10592041358041637187
20767249 442 9223229642073514324
20871999 31 16515959289788232733
22926399 37 8214146261101697143
22959321 54 8790892890865656550
23272321 79 10087630512159215153
23402539 116 16845569821191909829
23402655 69 11602815809007917425
328317 168 9223230745389570313
351380 3 18408601457281538682
42 15 18272936041797703433
465052 167 18410300241142610999
5207 217 8718819878217071249
59345606 38 9439402432434373778

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
12.59
1.44
0.74
0.68
0.03
0.02
7.52
-1.67
0.86
-0.02
-0.1
0.04
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.169

> <PUBCHEM_SHAPE_VOLUME>
149.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI