Showing structure for FDB008176 (4-Methyl-2-pentenoic acid)

12216200
  -OEChem-09042103493D

18 17  0     0  0  0  0  0  0999 V2000
   -2.7927   -0.3129    0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    1.3075    0.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.0585    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -0.6677    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8489    1.2778   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204   -0.9281   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -0.9045   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775    0.1695    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545    0.4276    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -1.5107    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604   -1.0572   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    0.0090    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    0.9763   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    1.8282   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    1.9680    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -1.7304   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573   -1.6761   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409    0.3648    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12216200

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
11
3
4
7
5
2
10
6
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
16 0.15
17 0.15
18 0.5
2 -0.57
3 0.14
6 -0.29
7 -0.14
8 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 8 anion
3 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00BA678800000001

> <PUBCHEM_MMFF94_ENERGY>
13.6364

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272090543336861211
14390081 3 16415480428553367323
16714656 1 18130796714613359341
18185500 45 18266452303275097372
20096714 4 18413110584425888870
21040471 1 18060703883387631102
23552423 10 18408881875638194342
24536 1 18340485573515577503
29004967 10 16588299467347324026
5084963 1 18130514041303960114

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.56
1.27
0.84
0.38
0.29
0.03
-0.06
-0.85
-0.28
0.14
-0.2
-0.07
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
284.705

> <PUBCHEM_SHAPE_VOLUME>
96.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI