ContaminantDB: Showing structure for CHEM020576: 2,6-Dibromo-4-nitroaniline

13231
  -OEChem-10091914583D

16 16  0     0  0  0  0  0  0999 V2000
    1.8960   -2.8846    0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    2.8846    0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172   -1.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1171    1.0977    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    0.0001   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1168   -0.0001   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892    0.0000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -1.2079   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    1.2079   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -2.1589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200    2.1589   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -0.8770   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.8768   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
13231

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.11
10 -0.15
11 0.11
12 0.11
13 0.15
14 0.15
15 0.4
16 0.4
2 -0.11
3 -0.52
4 -0.52
5 0.91
6 -0.9
7 0.13
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 hydrophobe
1 3 acceptor
1 3 anion
1 4 acceptor
1 6 cation
1 6 donor
6 7 8 9 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>
000033AF00000001

> <PUBCHEM_MMFF94_ENERGY>
43.1659

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.676

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338517550944616918
10967382 1 18338798888324098822
13380535 76 17979915239671032212
13380536 305 18338806735604050988
14325111 11 18338799047428150117
14648413 74 18408323276549785017
16945 1 18410855464481151364
17990270 104 18409728430782375819
20201158 50 18408039593833309507
20645477 70 18336820996393481095
20711985 365 17760648066511077188
20871998 22 17981608169634572622
21040471 1 17978228588654740708
21524375 3 18055072331043829084
2334 1 17978228592923022436
23402655 69 18268413656669501421
23526114 1 18266457783527065292
23552423 10 18411702105793782183
241688 4 17906173953922808328
2748010 2 18048040958463091310
5084963 1 18130228262754097337
63268167 104 18338802204207728105
7364860 26 18412544314520756864
81228 2 17474394569390345370

> <PUBCHEM_SHAPE_MULTIPOLES>
237.14
4.17
3.13
0.61
3.06
0
0
0
0
-2.72
0
-0.09
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.328

> <PUBCHEM_SHAPE_VOLUME>
147.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020576: 2,6-Dibromo-4-nitroaniline

Structure for CHEM020576: 2,6-Dibromo-4-nitroaniline