ContaminantDB: Showing structure for CHEM043598: 2,4-Dibromoaniline

12004
  -OEChem-10101915103D

14 14  0     0  0  0  0  0  0999 V2000
    2.1080   -2.0734    0.0017 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -0.6117    0.0008 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    1.0615   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386    0.6459   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920   -0.7053   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    1.6218    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -1.0806   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    1.2465    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -0.1046   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    2.6785    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248   -2.1337   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    2.0194    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268    0.3693   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189    2.0464    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12004

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 hydrophobe
1 3 cation
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00002EE400000001

> <PUBCHEM_MMFF94_ENERGY>
29.3773

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18267309729097705470
161256 15 18410858728782948974
16945 1 18338516460001928421
193761 8 18266741268495579908
20645477 70 18411130330263440223
20871998 184 17841141165207713854
20871998 22 18198629830295791358
21040471 1 17618222153413098277
21501502 16 18339085865159352833
23235685 24 18264764535614788013
23402655 69 18340188732227583253
23552423 10 18261398784588158246
241688 4 18192151490588806656
2748010 2 18337947874988156901
29004967 10 18334298712075865761
5084963 1 18200589181564820499
528862 383 18335977640335088826
68250623 7 18268157465289120153

> <PUBCHEM_SHAPE_MULTIPOLES>
192.12
3.98
2.02
0.64
1.88
0.06
0
1.57
0
-1.04
0
0.03
0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
369.573

> <PUBCHEM_SHAPE_VOLUME>
122.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043598: 2,4-Dibromoaniline

Structure for CHEM043598: 2,4-Dibromoaniline