ContaminantDB: Showing structure for CHEM005796: 1-(2-FURYL)BUTAN-3-ONE

12780
  -OEChem-09042104273D

20 20  0     0  0  0  0  0  0999 V2000
   -1.5310    0.8271   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645   -1.0197   -0.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -0.7090   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    0.3586    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -0.3475   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    0.0206    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -0.9874    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    1.0400    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795   -0.1364    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472    0.9537   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -1.6780    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611   -0.8345   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.4730    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373    1.3258   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118   -1.9408    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    0.6909    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    1.9872    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    1.1774    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787   -0.2974    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    1.8557   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  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 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12780

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
10 -0.01
15 0.15
19 0.15
2 -0.57
20 0.15
3 0.18
4 0.06
5 -0.04
6 0.45
7 -0.15
8 0.06
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 1 5 7 9 10 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>
3

> <PUBCHEM_CONFORMER_ID>
000031EC00000001

> <PUBCHEM_MMFF94_ENERGY>
5.5702

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410853244020352900
10857977 72 18113619018841040569
11062470 55 14620794898956575226
12932764 1 18408603647582834786
14325111 11 18412262839417549614
14390081 3 18410289194528624729
15775835 57 17775283893448005084
18186145 218 17989214737161800650
190213 19 16587740936582986474
20279233 1 18410291415185069754
20645464 45 18410576180117252647
20645477 70 18060137583634311814
20871998 184 18338526364503020271
3248919 1 16443067200984994978
369184 2 18272651251211709331

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
6.51
1.12
0.75
2.96
0.02
0.03
1.03
0.68
0.05
-0.03
-0.04
0
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
391.735

> <PUBCHEM_SHAPE_VOLUME>
115.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005796: 1-(2-FURYL)BUTAN-3-ONE

Structure for CHEM005796: 1-(2-FURYL)BUTAN-3-ONE