16496
  -OEChem-01300816092D

 14 14  0     0  0  0  0  0  0999 V2000
    6.0010   -1.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  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
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
16496

> <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>
AAADcYBgMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAACAaAkCAwBoAAAgCAACBCAAACAAAgJQAIiAAGiogJJiKDExKAcAEkwBEJmAeAQAAAACAAAQAAQAAAQAACAACAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloropyrocatechol

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

> <PUBCHEM_CACTVS_XLOGP>
2.3

> <PUBCHEM_EXACT_MASS>
143.997807

> <PUBCHEM_MOLECULAR_FORMULA>
C6H5ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
144.5557

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1Cl)O)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>
8

> <PUBCHEM_SUBSTANCE_ID>
29284336

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemSpider

> <PUBCHEM_EXT_DATASOURCE_REGID>
15638

> <PUBCHEM_XREF_EXT_ID>
15638

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.chemspider.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.chemspider.com/Chemical-Structure.15638.html

> <PUBCHEM_CID_ASSOCIATIONS>
16496  1

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

$$$$