2723
  -OEChem-05062400382D

 19 19  0     0  0  0  0  0  0999 V2000
    3.7320    2.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2723

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
104

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADAaAmCAyBoAAAgCAAiBCAAACAAAgJAAAiAAGCogIJiKDExKAcAAkwBEImAeAwFAOACADAAABAAAAQAYAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-3,5-dimethyl-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-3,5-dimethylphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-3,5-dimethylphenol

> <PUBCHEM_IUPAC_NAME>
4-chloro-3,5-dimethylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-3,5-dimethyl-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-3,5-dimethyl-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OSDLLIBGSJNGJE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
156.0341926

> <PUBCHEM_MOLECULAR_FORMULA>
C8H9ClO

> <PUBCHEM_MOLECULAR_WEIGHT>
156.61

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C1Cl)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=C1Cl)C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.0341926

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$