ContaminantDB: Showing structure for CHEM007088: 4-PENTENOIC ACID

61138
  -OEChem-09042103523D

15 14  0     0  0  0  0  0  0999 V2000
    2.5968    0.8867   -0.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964   -1.2376   -0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547   -0.4477    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546    0.5986    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    0.1671    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -0.0291   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813    0.0620   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -1.1217    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -1.0754   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979    1.1485    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    1.3086   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    0.7248    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472    0.5284   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268   -0.4849   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    0.4633   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61138

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
8
5
24
1
22
2
16
13
20
14
4
19
21
23
15
17
18
12
11
9
10
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.15
13 0.15
14 0.15
15 0.5
2 -0.57
3 0.14
4 0.06
5 -0.29
6 0.66
7 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000EED200000003

> <PUBCHEM_MMFF94_ENERGY>
3.0823

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17346876750038488105
14325111 11 18408885135771254627
14390081 3 17313098640484269389
20651381 32 18335415729984993927
23552423 10 18198349455015038871
29004967 10 18260838106572157928
5460574 1 8646773291800339273

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
4.52
0.94
0.68
1.47
0.11
0
-0.33
-0.72
-0.51
-0.01
0.23
-0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
240.512

> <PUBCHEM_SHAPE_VOLUME>
84.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007088: 4-PENTENOIC ACID

Structure for CHEM007088: 4-PENTENOIC ACID