ContaminantDB: Showing structure for CHEM028483: Isocrotonic acid

643792
  -OEChem-09042106113D

12 11  0     0  0  0  0  0  0999 V2000
    2.0661    0.4185    0.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -1.2926   -0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    0.6918   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   -0.6363    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    0.9207   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -0.1020   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    1.5044   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -1.1564    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996   -0.4860    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778   -1.2718   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789    1.9200   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -0.2723    0.4671 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>
643792

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <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>
0009D2D000000002

> <PUBCHEM_MMFF94_ENERGY>
10.641

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10447929451616233461
16714656 1 18338804532132730484
20096714 4 18059849558710921008
21040471 1 18046067047328703957
24536 1 18197486333960229721
29004967 10 18408329895052060193
5460574 1 9799696999588343457

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
2.49
1.15
0.64
0.11
0.14
0
0.16
0.37
0.09
-0.08
0.02
-0.01
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
205.305

> <PUBCHEM_SHAPE_VOLUME>
70.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM028483: Isocrotonic acid

Structure for CHEM028483: Isocrotonic acid