ContaminantDB: Showing structure for CHEM025180: N-Nitroethylenediamine

194053
  -OEChem-09042103303D

14 13  0     0  0  0  0  0  0999 V2000
   -2.5126   -0.7621   -0.1959 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6584    1.2601    0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -0.5532    0.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424    0.2712   -0.1567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875    0.0289    0.0073 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8010    0.2744   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -0.5193    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.1559    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    0.6261   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -1.4154   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -0.8622    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   -1.4553   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538    1.1109    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    0.5970   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
194053

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
7
15
11
26
14
21
8
25
2
5
24
22
20
18
9
6
16
17
23
13
4
19
10
3
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.52
12 0.36
13 0.36
14 0.36
2 -0.52
3 -0.62
4 -0.99
5 1.03
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0002F60500000001

> <PUBCHEM_MMFF94_ENERGY>
1.8149

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.447

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18411979170008092824
16714656 1 18342738528691374007
23552423 10 18189900811999222074
29004967 10 16200435766733748074
5460574 1 9583522018593683410

> <PUBCHEM_SHAPE_MULTIPOLES>
117.38
4.28
0.93
0.56
1.55
0.14
0
-0.07
-0.26
-0.39
0.02
0.06
-0.01
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
209.788

> <PUBCHEM_SHAPE_VOLUME>
76.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025180: N-Nitroethylenediamine

Structure for CHEM025180: N-Nitroethylenediamine