ContaminantDB: Showing structure for CHEM045580: 5-bromo-2-nitropyridine

817620
  -OEChem-10101916323D

13 13  0     0  0  0  0  0  0999 V2000
    3.8951    0.0157    0.0017 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119   -1.1173    0.0010 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7756    1.0770    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    1.2250   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -0.0029    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7165    0.0386   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810   -1.1926   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095   -1.2072   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -0.0072   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825    1.1710   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -2.1460   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314   -2.1605   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    2.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
817620

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.11
10 0.16
11 0.15
12 0.15
13 0.15
2 -0.52
3 -0.52
4 -0.62
5 0.91
6 0.44
7 -0.15
8 -0.15
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000C79D400000001

> <PUBCHEM_MMFF94_ENERGY>
23.031

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411409635584781922
11062470 55 17530965769889777404
12032990 46 18411989074229129030
14325111 11 18410575102222821184
16945 1 18410575089174343526
193761 8 17618222802295720044
21040471 1 18338516464302034054
23235685 24 18410288103912847652
23402655 69 18196637528934018461
23552423 10 18188776037283977774
2748010 2 18122625226005782988
29004967 10 18409170995466488986
5084963 1 18271247226080796275
528886 8 18411412886769464858

> <PUBCHEM_SHAPE_MULTIPOLES>
190.04
4.99
1.37
0.6
1.32
0.02
0
-0.13
0
-0.26
0
0.14
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
382.02

> <PUBCHEM_SHAPE_VOLUME>
114.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045580: 5-bromo-2-nitropyridine

Structure for CHEM045580: 5-bromo-2-nitropyridine