ContaminantDB: Showing structure for CHEM042501: N-nitrosoproline

10419304
  -OEChem-10101914033D

18 18  0     1  0  0  0  0  0999 V2000
    2.6634   -0.5834   -0.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -0.8577    1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -1.9097    0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -0.1670   -0.0563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -1.1866   -0.6458 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    0.2795   -0.6047 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5223    1.7837   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    2.0770    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    1.0095    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322   -0.4454    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    0.0778   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300    2.3278   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    2.1111    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    1.9624    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    3.0903    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665    0.8672    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    1.2967   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -1.0596   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  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  9  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  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10419304

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
2
8
6
10
9
4
11
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
10 0.66
18 0.5
2 -0.57
3 -0.16
4 -0.36
5 -0.01
6 0.33
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 10 anion
5 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
009EFC6800000001

> <PUBCHEM_MMFF94_ENERGY>
16.4013

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.352

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16675834602658975929
137420 1 12128556759995052084
16945 1 18339079272421580680
18185500 45 18260545597871845506
20653091 64 18120089734996412211
20871998 184 18201723916187710167
21040471 1 17908982110714856468
23552423 10 18189056558635478677
5084963 1 17482260514114206724
54338 74 18265314145442031437

> <PUBCHEM_SHAPE_MULTIPOLES>
178.23
2.58
2.06
0.86
1.21
0.01
-0.13
0.62
0.01
-1.22
-0.09
0.23
0.04
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
359.794

> <PUBCHEM_SHAPE_VOLUME>
105.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042501: N-nitrosoproline

Structure for CHEM042501: N-nitrosoproline