ContaminantDB: Showing structure for CHEM044296: N,N'-ethylenedi(diacetamide)

70097
  -OEChem-10101915403D

22 21  0     0  0  0  0  0  0999 V2000
   -3.0997   -0.7706   -0.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992   -0.7686    0.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    0.1401    0.6180 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    0.1375   -0.6196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -1.0086    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -1.0115   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797    0.1621    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.1622   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    1.4786    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836    1.4789   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128   -0.9903    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -1.9168    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -1.9195   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110   -0.9956   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944    0.9744    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949    0.9705   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494    1.5317   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228    1.5658    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    2.3074   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462    1.5351    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.5633   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081    2.3078    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70097

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
13
2
10
5
7
4
16
3
12
6
15
14
11
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.06
15 0.37
16 0.37
2 -0.57
3 -0.73
4 -0.73
5 0.3
6 0.3
7 0.57
8 0.57
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000111D100000001

> <PUBCHEM_MMFF94_ENERGY>
5.6102

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18410573989446535361
12897270 3 16200435749437704427
12932764 1 18410586079779499591
14325111 11 18410576192764647782
14390081 3 18411141316277553961
15775835 57 18410578387493228356
20281407 28 9151175341742719886
20653085 51 18341908358879029659
20711983 171 18342177760613143548
21293036 1 16845297202026040632
528716 315 16630530643776190729

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
6.36
1.4
0.79
0.01
0.36
0
2.4
0
0
0
0
-0.11
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
340.546

> <PUBCHEM_SHAPE_VOLUME>
115.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044296: N,N'-ethylenedi(diacetamide)

Structure for CHEM044296: N,N'-ethylenedi(diacetamide)