ContaminantDB: Showing structure for CHEM023332: Phloroacetophenone

68073
  -OEChem-09042102163D

20 20  0     0  0  0  0  0  0999 V2000
    0.5309    2.3997    0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -2.4000    0.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835    0.0003   -0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    0.0006    1.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -0.0002    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307    1.2079    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308   -1.2080    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253    1.2080   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -1.2079   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226    0.0001   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248   -0.0001    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165   -0.0003   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    2.1528   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -2.1451   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    0.8947   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    0.0055   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -0.9010   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903    2.2583    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -3.1242    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    0.9205   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68073

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.08
11 0.42
12 0.06
13 0.15
14 0.15
18 0.45
19 0.45
2 -0.53
20 0.45
3 -0.53
4 -0.57
5 0.09
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
1 3 donor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
25

> <PUBCHEM_CONFORMER_ID>
000109E900000001

> <PUBCHEM_MMFF94_ENERGY>
34.8119

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18408599236946873413
12423570 1 16886930385974042429
12524768 44 18198344146456391148
13380536 305 18337961202319233493
14993402 34 18335988639661736677
15310529 11 16732980942123215117
161256 15 18127414445010939118
16945 1 18410855460460471179
193761 8 17690279305164054441
20645476 183 17677343821557427702
21040471 1 18338516326826215786
21501502 16 18051417257897777555
22802520 49 18056224434767717094
2334 1 17978227493643477249
23402539 116 18343011199517793654
23402655 69 18195508313613194733
23463225 33 18261949640008743122
23552423 10 17973168331069181735
23559900 14 18342466946153065452
241688 4 17905895777317463609
2748010 2 18121498226698062893
5084963 1 18059866072664813456
528886 8 18410855473092315011
53812653 166 18270954653230671073

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
3.95
1.88
0.81
0.55
0
-0.04
0
-0.37
0.04
0.05
-0.6
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.317

> <PUBCHEM_SHAPE_VOLUME>
126.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023332: Phloroacetophenone

Structure for CHEM023332: Phloroacetophenone