ContaminantDB: Showing structure for CHEM043476: Dibromopropionamide

85798
  -OEChem-10101915053D

12 11  0     1  0  0  0  0  0999 V2000
    1.2839   -2.0386   -0.1190 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737    0.5245   -0.0446 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    0.8206    1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    1.5740   -0.8967 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -0.5936   -0.4822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3016   -0.9356    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    0.6487    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   -0.5476   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671   -1.8313   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -1.0611    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    1.4239   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    2.4506   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85798

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
24
12
22
7
23
3
19
4
15
5
20
9
14
18
13
8
2
11
25
10
21
16
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.23
11 0.37
12 0.37
2 -0.23
3 -0.57
4 -0.8
5 0.29
6 0.23
7 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 hydrophobe
1 3 acceptor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00014F2600000001

> <PUBCHEM_MMFF94_ENERGY>
11.0148

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14498408487117732334
20096714 4 18263647440607089181
20653091 64 18338528443113801795
21040471 1 18053099807025142015
24536 1 18260822761007424039
29004967 10 18116725018693345554
5084963 1 17841164547120027007
5943 1 12652406920402106282

> <PUBCHEM_SHAPE_MULTIPOLES>
145.09
2.72
1.89
0.93
1.68
0.39
-0.11
-1.21
0.06
-0.79
0.14
-0.12
0.29
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
241.526

> <PUBCHEM_SHAPE_VOLUME>
102.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043476: Dibromopropionamide

Structure for CHEM043476: Dibromopropionamide