ContaminantDB: Showing structure for CHEM044716: 5-chloro-α,α,α-trifluoro-2-nitrotoluene

67052
  -OEChem-10101915563D

17 17  0     0  0  0  0  0  0999 V2000
    4.0598   -0.7298    0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -2.7167   -0.0010 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -1.2719    1.0836 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -1.2549   -1.0908 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    2.7200    0.0006 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4292    0.6927    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487    1.4739    0.0011 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0689   -0.4513    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353    0.9286    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -0.9644    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -1.4065    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574    1.7954    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589   -0.0975   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544    1.2824    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -2.0386   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    2.8761    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968    1.9694    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
67052

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.15
11 1.16
12 -0.15
13 0.18
14 -0.15
15 0.15
16 0.15
17 0.15
2 -0.34
3 -0.34
4 -0.34
5 -0.52
6 -0.52
7 0.91
8 -0.14
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
1 5 anion
1 6 acceptor
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000105EC00000001

> <PUBCHEM_MMFF94_ENERGY>
40.3939

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17833548990115069509
10967382 1 17762055437242139840
11206711 2 18410012156506338884
12423570 1 14225297706076619007
13024252 1 12107790696203349311
13380535 76 18193837050530345918
16945 1 18122625217495034564
193761 8 18338517572615041216
19973954 147 18337672039567269316
20645476 183 17752516190577107614
20871998 184 18343025479893857438
21040471 1 18338517409295390752
21501502 16 18340206392478982500
2334 1 18194402431630552480
23402539 116 18270949181352385989
23552423 10 18116433833180434116
23559900 14 18199187283951622726
241688 4 15456776279682328680
2748010 2 18194962074374772948
528886 8 18122339086652728736
54173680 148 18409451401281400338
81228 2 18337664321163021961

> <PUBCHEM_SHAPE_MULTIPOLES>
251.44
4.23
2.5
0.7
3.53
0.2
0
-0.4
0
-1.34
0
-0.17
-0.16
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
531.247

> <PUBCHEM_SHAPE_VOLUME>
143.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044716: 5-chloro-α,α,α-trifluoro-2-nitrotoluene

Structure for CHEM044716: 5-chloro-α,α,α-trifluoro-2-nitrotoluene