ContaminantDB: Showing structure for CHEM065147: Alpha-Oxofuran-2-acetic acid

73846
  -OEChem-09222623403D

14 14  0     0  0  0  0  0  0999 V2000
   -0.9572    0.9830   -0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233   -1.7649   -0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350   -0.0228   -0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675    1.6596    0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -0.3276    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134   -1.1335    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -0.2620   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -0.6377    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158    1.0143   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    0.4916    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258   -2.2142    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8750   -0.5305   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    1.9987   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265    0.6729   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73846

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 0.72
11 0.15
12 0.15
13 0.15
14 0.5
2 -0.57
3 -0.65
4 -0.57
5 0.05
6 -0.15
7 -0.15
8 0.65
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 10 anion
5 1 5 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0001207600000001

> <PUBCHEM_MMFF94_ENERGY>
11.7402

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.542

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18263077885078278411
12897270 3 18410854399461169839
14325111 11 18410574028365024096
14390081 3 18413668023941686993
16945 1 18410573993904948515
19973954 147 18410858733120263561
20201158 50 18409727357077338563
21040471 1 18410575127618072098
23235685 24 18408599279479600072
23402655 69 18196636429501518469
23552423 10 18335140890616912383
2748010 2 18050005789889188277
29004967 10 18334582347289257491
369184 2 16515396391685466521
5084963 1 18201722906922922026

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
4
1.48
0.58
0.25
0.03
0
-0.31
0.01
0.21
0
-0.05
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
386.727

> <PUBCHEM_SHAPE_VOLUME>
102

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM065147: Alpha-Oxofuran-2-acetic acid

Structure for CHEM065147: Alpha-Oxofuran-2-acetic acid