26173
  -OEChem-12200711352D

 14 14  0     0  0  0  0  0  0999 V2000
    6.0010    0.8450    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  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  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
26173

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
120

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAACAaAkCAwBoAAAgCAACBCAAACAAAgJUAAiAAGi4gJJiKDExKAcAEkwBEJmAeAQAAAACAAAQCASAAAQAACAQCQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5-dichlorobenzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dichlorobenzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
3,5-dichlorobenzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-dichlorobenzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-dichloropyrocatechol

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

> <PUBCHEM_CACTVS_XLOGP>
2.9

> <PUBCHEM_EXACT_MASS>
177.958835

> <PUBCHEM_MOLECULAR_FORMULA>
C6H4Cl2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
179.00076

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

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

> <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>
8

> <PUBCHEM_SUBSTANCE_ID>
168922

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
013673922

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,2-Benzenediol, 3,5-dichloro-
13673-92-2
3,5-DICHLOROCATECHOL
CCRIS 4063

> <PUBCHEM_GENERIC_REGISTRY_NAME>
13673-92-2

> <PUBCHEM_XREF_EXT_ID>
013673922

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=013673922

> <PUBCHEM_CID_ASSOCIATIONS>
26173  1

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

$$$$