ContaminantDB: Showing structure for CHEM043640: 4-Bromo-2,6-dichloro-3-methylaniline

15027233
  -OEChem-10101915113D

17 17  0     0  0  0  0  0  0999 V2000
    2.8707    1.8369    0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -2.8848    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285    1.9466    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -1.0672    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709   -0.4976    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -1.1503   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -0.4089   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.8962    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922    0.9850   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    1.6375   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -1.2935   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780    2.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764   -1.3016   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708   -0.8775    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -2.3306    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514   -0.5248   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -2.0778   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  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
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15027233

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.11
10 -0.15
11 0.14
12 0.15
16 0.4
17 0.4
2 -0.18
3 -0.18
4 -0.9
5 -0.14
6 0.18
7 0.1
8 0.11
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 4 cation
1 4 donor
6 5 6 7 8 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
00E54C2100000001

> <PUBCHEM_MMFF94_ENERGY>
40.2372

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17775284954141812838
13140716 1 18338517439106889744
13380535 21 18410868650041773808
13380535 76 18411411838971758164
16945 1 18194683902180466020
193761 8 18410575101980182598
20588541 1 18124038098199620234
20871998 184 17695918013303316318
21040471 1 18410574028301831012
21501502 16 18410853256862926824
2334 1 18410293631198374848
23526114 1 18410293588428115052
23552423 10 18335420132126070670
23559900 14 18198912401639162838
241688 4 18337390448294054624
2748010 2 18409451375200269292
5084963 1 18130787845448085210
528886 8 18267017250219369824
66348 1 18409450292931814118

> <PUBCHEM_SHAPE_MULTIPOLES>
231.08
3.71
2.97
0.63
0.58
1.14
0
-1.83
0
-0.21
0
0.04
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.203

> <PUBCHEM_SHAPE_VOLUME>
145.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043640: 4-Bromo-2,6-dichloro-3-methylaniline

Structure for CHEM043640: 4-Bromo-2,6-dichloro-3-methylaniline