ContaminantDB: Showing structure for CHEM045265: o-(trifluoromethyl)benzaldehyde

123067
  -OEChem-10101916143D

17 17  0     0  0  0  0  0  0999 V2000
    2.4254    1.3497    0.0008 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   -0.5024    1.0830 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -0.4994   -1.0914 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -2.9354    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    0.4624    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -0.5920    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    1.7804    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763    0.2088    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -0.3284    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    2.0441    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    0.9897    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -1.9775    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    2.6172    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113   -1.1318    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783    3.0702    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    1.1954    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211   -2.1788    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123067

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.34
10 -0.15
11 -0.15
12 0.42
13 0.15
14 0.15
15 0.15
16 0.15
17 0.06
2 -0.34
3 -0.34
4 -0.57
5 -0.14
6 0.09
7 -0.15
8 1.16
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 acceptor
6 5 6 7 9 10 11 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>
1

> <PUBCHEM_CONFORMER_ID>
0001E0BB00000001

> <PUBCHEM_MMFF94_ENERGY>
23.7438

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18122341281327957727
12423570 1 14863619774013045691
12524768 44 18270122442854985493
12716758 59 18411991264556643246
16945 1 18338797947805557669
18185500 45 18046624774411677370
193761 8 17689999363839120385
20645476 183 17822589255777777151
20871998 184 18056482978460340607
21040471 1 18410575046013654500
23552423 10 17832992646211395165
23559900 14 18055925299592679110
241688 4 16392396963517273609
2748010 2 18409732837561155341
5084963 1 17987520324997251985
7364860 26 17622436143606572643

> <PUBCHEM_SHAPE_MULTIPOLES>
219.26
3.11
2.49
0.72
0.26
1.58
0
-1.17
0
-0.4
0
0.27
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
465.904

> <PUBCHEM_SHAPE_VOLUME>
122.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045265: o-(trifluoromethyl)benzaldehyde

Structure for CHEM045265: o-(trifluoromethyl)benzaldehyde