ContaminantDB: Showing structure for CHEM011949: Benzene, 1-fluoro-4-nitro-

9590
  -OEChem-10091910183D

14 14  0     0  0  0  0  0  0999 V2000
    3.4270    0.0000    0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303   -1.0976   -0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7303    1.0976    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    0.0000   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7023    0.0000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    1.2080   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901    1.2080   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -2.1681    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145    2.1680   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -2.1480    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.1480   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
9590

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.19
10 0.19
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.52
3 -0.52
4 0.91
5 0.13
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 anion
1 3 acceptor
6 5 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>
0000257600000001

> <PUBCHEM_MMFF94_ENERGY>
25.4389

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411127065306988778
12032990 46 18411990160808421158
12897270 3 18411135822745298637
14325111 11 18410575106359630368
16945 1 18410575084773848708
193761 8 17545882625100410798
21040471 1 18338517572445846400
23235685 24 18410288108134013888
23402655 69 18196637528960398717
23552423 10 18261397719299118791
2748010 2 18122344846171886300
29004967 10 18408608045549945458
5084963 1 18271528701120810457
528886 8 18411131407534749145

> <PUBCHEM_SHAPE_MULTIPOLES>
181.8
4.01
1.43
0.58
0.46
0
0
0
0
0.12
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
382.247

> <PUBCHEM_SHAPE_VOLUME>
103.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011949: Benzene, 1-fluoro-4-nitro-

Structure for CHEM011949: Benzene, 1-fluoro-4-nitro-