ContaminantDB: Showing structure for CHEM042500: 3-(N-nitroso-N-methylamino)propionic acid

151519
  -OEChem-10101914033D

17 16  0     0  0  0  0  0  0999 V2000
    3.0503   -1.1041    0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    1.0932   -0.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965   -1.4203    0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    0.3282    0.2437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201   -0.6686   -0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    0.7516    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -0.4352    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301    1.4842    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -0.0290   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.2091   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221    1.5147    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901   -1.2098   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017   -0.8690    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    2.2655    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4638    1.2086    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198    1.9202   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -0.8696    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  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  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 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>
151519

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
2
40
37
19
7
33
42
16
6
39
12
14
15
35
8
20
4
17
11
10
28
5
9
32
3
25
38
26
27
23
31
34
21
41
29
22
13
36
30
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
17 0.5
2 -0.57
3 -0.16
4 -0.36
5 -0.01
6 0.27
7 0.06
8 0.27
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
3 1 2 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00024FDF00000001

> <PUBCHEM_MMFF94_ENERGY>
14.0004

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.28

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18201426025814170200
12897270 3 18409164441393822508
12932741 1 17346307202635667480
12932764 1 17458622268347569984
14325111 11 18410575084990204504
14390081 3 18412823594685205584
15310529 11 18342738554503323844
23552423 10 18334013873986865802
29004967 10 15985105206390025042
3248919 1 17561086860699215688

> <PUBCHEM_SHAPE_MULTIPOLES>
157.65
4.87
1.41
0.61
1.24
0
0
0.43
0.04
-0.68
0
-0.04
-0.01
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
293.854

> <PUBCHEM_SHAPE_VOLUME>
99.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042500: 3-(N-nitroso-N-methylamino)propionic acid

Structure for CHEM042500: 3-(N-nitroso-N-methylamino)propionic acid