ContaminantDB: Showing structure for CHEM005970: 3-HEXENOIC ACID

5282708
  -OEChem-10091915413D

18 17  0     0  0  0  0  0  0999 V2000
    3.2308    0.2942   -0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -1.3667   -0.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319    0.2584   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157    0.7607   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    0.8611    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254    0.2986    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -0.9036    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -0.2027   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    1.0988   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381   -0.0385   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    1.5854   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    1.6976   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    1.2116    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -0.5169    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -1.1782    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849   -1.7876    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   -0.6382    1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888   -0.3885   -0.2826 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  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282708

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
11 0.15
14 0.15
18 0.5
2 -0.57
3 0.14
4 -0.29
5 0.2
6 -0.29
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
3 1 2 8 anion

> <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>
00509B9400000002

> <PUBCHEM_MMFF94_ENERGY>
0.294

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18333447629703812293
12932764 1 17203599380964206409
14325111 11 18335137574754330337
14390081 3 9295290534551386383
15310529 11 18410288082137389517
20201158 50 18409729564764531219
29004967 10 18272086089002042576
3248919 1 18337381665307584017
5460574 1 9151170965155376852

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
5.23
1.09
0.72
0.56
0.21
0.02
0.97
-0.13
0.03
-0.02
0.18
-0.02
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
279.417

> <PUBCHEM_SHAPE_VOLUME>
97

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005970: 3-HEXENOIC ACID

Structure for CHEM005970: 3-HEXENOIC ACID