ContaminantDB: Showing structure for CHEM000177: N-Nitrosodimethylamine

6124
  -OEChem-09042103413D

11 10  0     0  0  0  0  0  0999 V2000
    1.7381    0.0342    0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    0.0160    0.2857 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938    0.6330   -0.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    0.7119   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.3951   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    0.7177   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    1.7520    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562    0.2401    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -1.5145   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -1.8534    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -1.9864    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6124

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.16
2 -0.36
3 -0.01
4 0.27
5 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
000017EC00000001

> <PUBCHEM_MMFF94_ENERGY>
11.3926

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8860461173113794991
20096714 4 18407761421549312361
21015797 1 9580760019419669033
21040471 1 18410857624828686689
5943 1 12930095505494902427

> <PUBCHEM_SHAPE_MULTIPOLES>
87.07
1.82
1.21
0.58
0.22
0.53
0.01
-0.51
0
-0.24
0.06
-0.05
0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
150.438

> <PUBCHEM_SHAPE_VOLUME>
60.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM000177: N-Nitrosodimethylamine

Structure for CHEM000177: N-Nitrosodimethylamine