Showing structure for FDB008776 (Allyl crotonate)

92337821
  -OEChem-09042104173D

19 18  0     0  0  0  0  0  0999 V2000
   -0.5270    0.0451   -0.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522    1.4638    0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698    0.5480    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   -0.0412   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    0.5976   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128   -0.7109   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -0.1556   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -0.8593    1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979   -0.8875    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330    0.3926    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    1.6217   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    0.0092   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -1.1803   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -0.0572   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -0.1922    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362   -1.8876    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140   -0.6740    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698   -1.3731    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093   -1.0157    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92337821

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
4
30
16
26
11
23
8
9
12
18
25
20
14
13
24
6
35
19
5
29
17
21
31
15
3
27
34
32
28
2
10
33
7
36
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
12 0.15
13 0.15
14 0.15
18 0.15
19 0.15
2 -0.57
3 0.42
4 -0.14
5 0.71
6 -0.29
7 -0.29
8 0.14
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0580F69D00000001

> <PUBCHEM_MMFF94_ENERGY>
14.0655

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 10807934885867037787
10219947 1 17203324498767401068
10857977 72 17989201508441041360
12897270 3 12612754614067995119
12932764 1 18409167753193409493
14390081 3 10881400954447580079
177051 138 18408886226324046463
20281407 28 18334296448459282507
20653091 64 18412550933049919264
21293036 1 14129065832746808223
22485316 2 18040431105385588847
29004967 10 17989207010420748212
3248919 1 16845297176456599637

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
5.85
1.1
0.97
3.44
0.05
0.03
2.66
0.19
-0.17
0.26
-0.51
-0.02
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
323.765

> <PUBCHEM_SHAPE_VOLUME>
108.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI