ContaminantDB: Showing structure for CHEM020546: 4-Fluoro-3-nitroaniline

67768
  -OEChem-10091914573D

16 16  0     0  0  0  0  0  0999 V2000
    1.3756   -2.0039   -0.0009 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140    2.0058   -0.0005 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7781   -0.0122    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    0.7575   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0441    1.3384   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    0.1984    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165    0.4909   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    1.0370    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -1.1861    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854   -0.8936   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -1.7321    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267    2.1198    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803   -1.3315   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -2.8102   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746    0.9423   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    2.3424   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
67768

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.19
10 -0.15
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.4
16 0.4
2 -0.52
3 -0.52
4 0.91
5 -0.9
6 0.13
7 0.1
8 -0.15
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 2 anion
1 3 acceptor
1 5 cation
1 5 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000108B800000001

> <PUBCHEM_MMFF94_ENERGY>
39.3539

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.528

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8190061287302443339
13380535 76 18410288095259869379
14325111 11 18410574028185805952
16945 1 18410575076152343559
193761 8 18410575097785818855
19973954 147 18266179620006861636
21040471 1 18410574002452639621
23235685 24 18410849936879574289
23552423 10 18334857272430409022
23559900 14 18271257071338264476
241688 4 16827563909036606171
2748010 2 18266461090625197636
369184 2 18199188575491495393
5084963 1 18130229388072439146
528886 8 18411132507025264929

> <PUBCHEM_SHAPE_MULTIPOLES>
197.4
3.52
2.01
0.57
0.1
0.28
0
-1.23
0
0.13
0
-0.06
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
418.075

> <PUBCHEM_SHAPE_VOLUME>
111

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020546: 4-Fluoro-3-nitroaniline

Structure for CHEM020546: 4-Fluoro-3-nitroaniline