301
  -OEChem-01030812362D

 14 14  0     0  0  0  0  0  0999 V2000
    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
    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
    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
    5.1350   -0.8100    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
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
301

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
97.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAACAaAkCAwBoAAAgCAACBCAAACAAAgJUAIiAAGC4gIJiKDExKAcAAkwBEImAfAQAAAAQAAAQAACAACAAACAAAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chlorobenzene-1,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2-chlorobenzene-1,4-diol

> <PUBCHEM_IUPAC_NAME>
2-chlorobenzene-1,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chlorobenzene-1,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chlorohydroquinone

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H

> <PUBCHEM_CACTVS_XLOGP>
1.4

> <PUBCHEM_EXACT_MASS>
143.997807

> <PUBCHEM_MOLECULAR_FORMULA>
C6H5ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
144.5557

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1O)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1O)Cl)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
143.997807

> <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>
7

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

$$$$