ContaminantDB: Showing structure for CHEM042499: N-nitrosopipecolic acid

20614
  -OEChem-10101914033D

21 21  0     1  0  0  0  0  0999 V2000
   -2.4176    1.4163    0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053    0.0045   -1.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -2.7373   -0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -0.7802    0.0560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -1.8254    0.5691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562    0.5345    0.4071 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4914    1.6996   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    1.6446    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    0.2833   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   -0.8398    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    0.5999   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450    0.6580    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    2.6563    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243    1.6867   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    1.8233    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.4354   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    0.1602   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    0.2212   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -1.7921   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -0.7929    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473    1.4737    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20614

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
10 0.27
11 0.66
2 -0.57
21 0.5
3 -0.16
4 -0.36
5 -0.01
6 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 11 anion
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000508600000001

> <PUBCHEM_MMFF94_ENERGY>
14.4324

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 17686345673704239132
16945 1 18267868474256966960
18185500 45 18052811451547713933
193761 8 18122066678452063696
21040471 1 18409450323228791232
23552423 10 18124312701429026519
241688 4 16895961233044343786
2748010 2 18408047307483608420
29004967 10 17972890159017170097
5084963 1 18272641329531449888
528886 8 18337673014192640264
66348 1 18409166640490956960

> <PUBCHEM_SHAPE_MULTIPOLES>
198.8
3.06
2.3
0.77
0.17
1.27
0.05
-1.12
0.24
-0.27
-0.08
-0.2
-0.04
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
396.955

> <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 CHEM042499: N-nitrosopipecolic acid

Structure for CHEM042499: N-nitrosopipecolic acid