6895
  -OEChem-11242522332D

 12 12  0     0  0  0  0  0  0999 V2000
    3.7321    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6895

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
84.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBgAAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAIAAAAACAKAECAwAIAAAACAACBCAAACAAAgBQAIikAAAogIICKBExCAIAAggAAIiAcAAAAAAAAAAACAAAQAAAAAAQAACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,3-trichlorobenzene

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,3-trichlorobenzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,3-trichlorobenzene

> <PUBCHEM_IUPAC_NAME>
1,2,3-trichlorobenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,3-tris(chloranyl)benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,3-trichlorobenzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H

> <PUBCHEM_IUPAC_INCHIKEY>
RELMFMZEBKVZJC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
179.930033

> <PUBCHEM_MOLECULAR_FORMULA>
C6H3Cl3

> <PUBCHEM_MOLECULAR_WEIGHT>
181.4

> <PUBCHEM_SMILES>
C1=CC(=C(C(=C1)Cl)Cl)Cl

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CC(=C(C(=C1)Cl)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
179.930033

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
