ContaminantDB: Showing structure for CHEM004885: (E)-2-BUTENOIC ACID

637090
  -OEChem-09032123593D

12 11  0     0  0  0  0  0  0999 V2000
    2.0046    0.9556   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -1.2284   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -0.3347   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807    0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -0.0380    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -1.4150   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    1.2805    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113   -0.1726   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113   -0.1729    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222    1.5387    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    0.6105   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637090

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
11 0.15
12 0.5
2 -0.57
3 -0.29
4 0.14
5 -0.14
6 0.71
7 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 4 hydrophobe
3 1 2 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0009B8A200000001

> <PUBCHEM_MMFF94_ENERGY>
6.3892

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222934981040815587
14390081 3 18273212040686103465
20096714 4 18342176721262595816
21040471 1 18338516464244102726
23552449 11 18188196603198550010
24536 1 18337659845922890497
29004967 10 18187089463793141745
5460574 1 9295293841602344769

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
3.34
0.97
0.58
1.53
0.11
0
-0.3
0
-0.47
0
0.06
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
203.591

> <PUBCHEM_SHAPE_VOLUME>
71.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004885: (E)-2-BUTENOIC ACID

Structure for CHEM004885: (E)-2-BUTENOIC ACID