ContaminantDB: Showing structure for CHEM014832: Propanediamide, 2,2-dibromo-

175375
  -OEChem-10091910423D

13 12  0     0  0  0  0  0  0999 V2000
   -0.0178    1.5495    1.6128 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    1.5508   -1.6118 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3767    0.1094    0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    0.1093   -0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -1.5530   -0.6729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -1.5533    0.6725 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4417   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -0.3271   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084   -0.3272    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -2.1451   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.9042   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.9043    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -2.1456    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
175375

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
3
13
6
2
14
4
9
12
11
8
5
10
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.23
10 0.37
11 0.37
12 0.37
13 0.37
2 -0.23
3 -0.57
4 -0.57
5 -0.8
6 -0.8
7 0.58
8 0.57
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 1 2 7 hydrophobe

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0002AD0F00000001

> <PUBCHEM_MMFF94_ENERGY>
22.939

> <PUBCHEM_FEATURE_SELFOVERLAP>
36.84

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14245131379512534057
137420 1 9197612652685500537
14128692 85 17974868451018348782
16945 1 18410856563934867301
29004967 10 18060136556851979210
5084963 1 18048040662062979174
5943 1 9218738982618500352

> <PUBCHEM_SHAPE_MULTIPOLES>
175.4
2.23
1.78
1.5
0
0.04
0
-0.67
0
0
0
0
1.02
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
315.09

> <PUBCHEM_SHAPE_VOLUME>
115.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM014832: Propanediamide, 2,2-dibromo-

Structure for CHEM014832: Propanediamide, 2,2-dibromo-