ContaminantDB: Showing structure for CHEM027279: 1-(5-Methyl-2-furanyl)-1,2-propanedione

70968
  -OEChem-09042105043D

19 19  0     0  0  0  0  0  0999 V2000
    1.3383   -0.7966   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -1.8838    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    0.4845    1.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -0.0147    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    0.0440   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    1.3159    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889    1.3541    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -0.6596    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   -0.5886   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984    0.1842    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997    0.5605   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    2.1601    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    2.2292    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283    0.1620   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -1.2427    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420   -1.1898   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986   -0.3417   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    1.1817   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    1.1312   -1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70968

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
15
12
17
7
22
31
13
16
6
19
24
11
14
2
10
29
23
21
30
18
5
26
3
25
4
20
28
9
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
10 0.51
11 0.06
12 0.15
13 0.15
2 -0.57
3 -0.57
4 0.05
5 -0.04
6 -0.15
7 -0.15
8 0.65
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001153800000001

> <PUBCHEM_MMFF94_ENERGY>
8.9989

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18411418393397631824
11062470 55 16774078457945101992
124424 183 17968085392014176432
12932764 1 17967247624283372824
14144814 61 18412826871802885050
14325111 11 18410856602600128968
15310529 11 16805604750447854362
16945 1 18410855434622212552
17844478 74 17749119893416033665
19973954 147 18194965364172074033
20201158 50 18413105035465519918
20653085 51 18187638128959760149
20715346 28 18040434433864034357
207724 885 18409454678109215256
23402539 116 17274813641447389301
23402655 69 18341316822045552781
23552423 10 18189054372823997038
2748010 2 18267304424913055316
3248919 1 17989209269541851876
5084963 1 18262798596171297371
57812782 119 14692564412205188372
74978 22 18411417357962353620

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
5.19
1.36
0.84
1.15
0.14
0.03
0.03
0.4
0.1
0
-0.68
-0.13
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.996

> <PUBCHEM_SHAPE_VOLUME>
120.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027279: 1-(5-Methyl-2-furanyl)-1,2-propanedione

Structure for CHEM027279: 1-(5-Methyl-2-furanyl)-1,2-propanedione