ContaminantDB: Showing structure for CHEM016376: N-Nitrosopiperazine

21845
  -OEChem-10091911313D

17 17  0     0  0  0  0  0  0999 V2000
   -2.7026   -0.2743   -0.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    0.1506   -0.0693 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -0.1667    0.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090    0.3293    0.3182 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    1.2902    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712   -1.1205    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.0850   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362   -1.2935   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756    1.4416    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    2.2131   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -1.9687    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241   -1.1724    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    1.0989   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    1.9186   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   -2.2128    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852   -1.4119   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153   -0.2929   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21845

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
4
2
7
9
5
6
3
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.16
17 0.36
2 -0.36
3 -0.9
4 -0.01
5 0.27
6 0.27
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 cation
1 3 donor
6 2 3 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0000555500000001

> <PUBCHEM_MMFF94_ENERGY>
10.4457

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18341332180268061635
20096714 4 18337394940998527586
21040471 1 18193840564024701048
23552423 10 18191596254491600750
29004967 10 18336271162610357058

> <PUBCHEM_SHAPE_MULTIPOLES>
143.82
2.91
1.42
0.65
1.42
0.03
0
0.06
-0.32
-0.53
0.02
0
0
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
276.794

> <PUBCHEM_SHAPE_VOLUME>
88

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016376: N-Nitrosopiperazine

Structure for CHEM016376: N-Nitrosopiperazine