65
  -OEChem-12020913552D

 14 14  0     0  0  0  0  0  0999 V2000
    5.4641   -1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
106

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAACAaAkCAwBoAAAgCAACBCAAACAAAgJUAAiAAGC4gIJiKDEhKAcAAkwBEImAfAQAAAAQAQAQAACAACACACAAAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-dichlorobenzene-1,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2,5-dichlorobenzene-1,4-diol

> <PUBCHEM_IUPAC_NAME>
2,5-dichlorobenzene-1,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-dichlorobenzene-1,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-dichlorohydroquinone

> <PUBCHEM_NIST_INCHI>
InChI=1S/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H

> <PUBCHEM_NIST_INCHIKEY>
AYNPIRVEWMUJDE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
177.958835

> <PUBCHEM_MOLECULAR_FORMULA>
C6H4Cl2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
179.00076

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C(=CC(=C1Cl)O)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C(=CC(=C1Cl)O)Cl)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.958835

> <PUBCHEM_TOTAL_CHARGE>
0

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  7  8
5  9  8
6  10  8
6  8  8
7  10  8
8  9  8

$$$$

