ContaminantDB: Showing structure for CHEM017592: 4-Amino-2,6-dichlorophenol

80037
  -OEChem-10091912423D

15 15  0     0  0  0  0  0  0999 V2000
    1.2295   -2.7185   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    2.7184   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -0.0004   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073    0.0003   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968    0.0002    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -0.0002    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995   -1.2078    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    1.2081    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -1.2081    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958    1.2080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -2.1482    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461    2.1486   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135    0.8758    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -0.8751    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    0.9224   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80037

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 0.18
11 0.15
12 0.15
13 0.4
14 0.4
15 0.45
2 -0.18
3 -0.53
4 -0.9
5 0.1
6 0.08
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 donor
1 4 cation
1 4 donor
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>
4

> <PUBCHEM_CONFORMER_ID>
000138A500000001

> <PUBCHEM_MMFF94_ENERGY>
31.0904

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10285919664316416863
13380535 76 17908698784702219292
16945 1 18410575089158486789
18185500 45 18340768143751230943
193761 8 17762056536732662116
20871998 184 16470381591044056892
21040471 1 17906452482304339009
23552423 10 17973454199839692774
23559900 14 17837791276392964732
241688 4 17906173953669620225
2748010 2 18120658199561273463
29004967 10 18335426729296064299
5084963 1 18058731432568101841

> <PUBCHEM_SHAPE_MULTIPOLES>
198.68
2.88
2.82
0.61
0
1.55
0
-1.82
0
0
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.611

> <PUBCHEM_SHAPE_VOLUME>
119.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017592: 4-Amino-2,6-dichlorophenol

Structure for CHEM017592: 4-Amino-2,6-dichlorophenol