ContaminantDB: Showing structure for CHEM011946: 3'-(Trifluoromethyl)acetophenone

67682
  -OEChem-10101916143D

20 20  0     0  0  0  0  0  0999 V2000
    3.3662   -0.3848    0.0005 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    1.2720   -1.0837 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    1.2641    1.0907 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7862    0.0449   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -0.2412   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366   -0.1621   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065    0.4955   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -1.6354   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822   -1.5563   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -2.2929   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    0.4613   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    0.6053   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301    2.1295   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358    1.5793   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439   -2.2265   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281   -2.0915   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333   -3.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    2.4939   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320    2.4946    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545    2.5155   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67682

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0001086200000001

> <PUBCHEM_MMFF94_ENERGY>
26.1754

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18340484448229280487
10608611 8 18413666919966410345
12716758 59 18342176712720192610
13380535 76 18410291397995014819
14325111 11 18410856534117964097
14648413 74 17904767674535483641
15775835 57 18413109467560363960
16945 1 18050567640352412038
18186145 218 17989491805264916353
20510252 161 18197501924744203651
20871998 184 18126293171074278031
21028194 46 18413389825929934737
21040471 1 18410575106227794050
21501502 16 18193835938671840993
21524375 3 18411698764304269391
23402539 116 18342162393510023215
23402655 69 18125706904365840797
23463225 33 18261671484983664906
23552423 10 18121781630268258563
23559900 14 18201445788172060900
2748010 2 18410301285057086215
305870 269 18263076613551817219
3071541 158 17832149320423931350
53812653 166 18343017796065424722
6333449 129 18270114742216123927
7364860 26 18054789477351130431
81228 2 17908134730984758411

> <PUBCHEM_SHAPE_MULTIPOLES>
239.84
4.94
2.11
0.71
0.53
0.49
0
-2.28
0
0.38
0
-0.29
-0.17
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
504.982

> <PUBCHEM_SHAPE_VOLUME>
136.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011946: 3'-(Trifluoromethyl)acetophenone

Structure for CHEM011946: 3'-(Trifluoromethyl)acetophenone