7245
 OpenBabel05082101102D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.3450    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7245

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
74.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAACAaAkCAwBoAAAgCAACBCAAACAAAgJUAIiAAGC4gIJiKDExKAcAAkwBEImAeAQAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chlorophenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-chlorophenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-chlorophenol

>  <PUBCHEM_IUPAC_NAME>
2-chlorophenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranylphenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chlorophenol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H

>  <PUBCHEM_IUPAC_INCHIKEY>
ISPYQTSUDJAMAB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.1

>  <PUBCHEM_EXACT_MASS>
128.002893

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H5ClO

>  <PUBCHEM_MOLECULAR_WEIGHT>
128.55

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

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.002893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
3  4  8
3  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$
