ContaminantDB: Showing structure for CHEM044007: 4-chloro-α,α,α-trifluoro-o-toluidine

67961
  -OEChem-10101915253D

17 17  0     0  0  0  0  0  0999 V2000
   -3.3913    1.5946    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.9782   -0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    0.2234    1.0853 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927    0.2119   -1.0949 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430   -2.2157    0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102    0.0783    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -1.2960    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    0.9722    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    0.6202    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -1.7764    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701    0.4918    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -0.8824    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    2.0452    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382   -2.8449    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240   -1.2710    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524   -3.2092    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005   -1.8919    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67961

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 0.15
14 0.15
15 0.15
16 0.4
17 0.4
2 -0.34
3 -0.34
4 -0.34
5 -0.9
6 -0.14
7 0.1
8 -0.15
9 1.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 cation
1 5 donor
6 6 7 8 10 11 12 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>
0001097900000001

> <PUBCHEM_MMFF94_ENERGY>
31.5243

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11781046154228486591
12524768 44 17693382547757936798
13380535 21 18337406945717138403
13380535 76 18410004412849258219
14325111 11 18410855490303949505
14897335 6 18340476777955350597
15775835 57 18259988179778610484
16945 1 18338797922273137219
193761 8 18410573968357191015
21040471 1 18410575084810875907
21501502 16 18409446951837797351
23552423 10 18335422365440830639
23559900 14 18271818900268018892
241688 4 17474390171148636107
2748010 2 18266741474838516109
369184 2 16153696674277530931
5084963 1 17987248887385466362
53812653 166 18342174423391769640
7364860 26 18128814136166468143

> <PUBCHEM_SHAPE_MULTIPOLES>
222.02
4.02
2.08
0.73
1.48
0.52
0
-1.79
0.01
0.01
0
-0.29
-0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
461.417

> <PUBCHEM_SHAPE_VOLUME>
129

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044007: 4-chloro-α,α,α-trifluoro-o-toluidine

Structure for CHEM044007: 4-chloro-α,α,α-trifluoro-o-toluidine