ContaminantDB: Showing structure for CHEM020564: 4-Chloro-3-nitroaniline

12477
  -OEChem-10091914573D

16 16  0     0  0  0  0  0  0999 V2000
    1.7420   -2.1777   -0.0019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    2.1363   -0.0026 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7561    0.1850    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    0.8837   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1240    1.2087   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    0.2316    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    0.4140    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    1.0182    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -1.1594    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640   -0.9768   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122   -1.7635   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511    2.1050    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -1.4595   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -2.8461   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353    0.7702    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    2.2172    0.0026 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>
12477

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
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 0.18

> <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>
000030BD00000001

> <PUBCHEM_MMFF94_ENERGY>
48.1756

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.528

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16021668679624343095
13380535 21 18336844025570064291
13380535 76 18410005542146186131
14325111 11 18338517542180862112
16945 1 18410856594073556355
193761 8 18410574011143294695
21040471 1 18410855498893663233
21501502 16 18410290307020418231
23552423 10 18336266824751676598
23559900 14 18270975604977881628
241688 4 17475517174851641210
2748010 2 18194120947905586836
5084963 1 18058455489546276138
528862 383 18262795155654774995
528886 8 18411132511299126723

> <PUBCHEM_SHAPE_MULTIPOLES>
206.54
3.61
2.24
0.59
0.76
0.18
0
-0.72
0
-0.93
0
0.02
0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
426.684

> <PUBCHEM_SHAPE_VOLUME>
119.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020564: 4-Chloro-3-nitroaniline

Structure for CHEM020564: 4-Chloro-3-nitroaniline