ContaminantDB: Showing structure for CHEM007181: 1-PHENYL-1,2-PROPANEDIONE

11363
  -OEChem-09042106473D

19 19  0     0  0  0  0  0  0999 V2000
    1.4403   -1.8638    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782    0.6930    1.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -0.2727    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    1.0830    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -1.2322   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -0.6861    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    1.4793    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774   -0.8360   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035    0.5197   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    0.3278    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    0.7882   -1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    1.8576    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082   -2.2937   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    2.5347    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -1.5830   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448    0.8282   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717   -0.0585   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330    1.2351   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032    1.5416   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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>
11363

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
3
5
9
11
12
7
2
6
4
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.51
11 0.06
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.57
3 0.09
4 -0.15
5 -0.15
6 0.48
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 7 8 9 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>
00002C6300000001

> <PUBCHEM_MMFF94_ENERGY>
25.6273

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339072804411595857
12897270 3 18413392050659710069
12932764 1 18060421317647476231
13380535 21 18340503178776642107
14325111 11 18339079294186411561
14390081 3 18272366473188915809
15775835 57 18412833460103537800
16945 1 18410855503389090597
19973954 147 18338518512943509421
20645464 45 17774995816990515960
21040471 1 18411136905055945130
21501502 16 18340488846439087823
230 275 18409164394323248988
23552423 10 18261675852960299043
2748010 2 18338237038230523583
3248919 1 18113614590682370051
369184 2 18341045238182988147
5084963 1 18191026707373317785
6333449 129 18271801350182359765
7364860 26 18200309892995774518
8030462 33 18341611495050237455

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.62
1.55
0.84
0.25
0.25
0.02
-0.85
0.27
-0.23
0.03
0.61
-0.17
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
447.021

> <PUBCHEM_SHAPE_VOLUME>
122.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007181: 1-PHENYL-1,2-PROPANEDIONE

Structure for CHEM007181: 1-PHENYL-1,2-PROPANEDIONE