14852
  -OEChem-05122419312D

 16 16  0     0  0  0  0  0  0999 V2000
    4.2690    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14852

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
94.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADAaAmCAyBoAAAgCAAiBCAAACAAAgJEAIiAAGC4gIJiKDExKAcAAkwBEImAeAwBAOAAABAAABCAAAAAIAAAIQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-3-methyl-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-3-methylphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-3-methylphenol

> <PUBCHEM_IUPAC_NAME>
2-chloro-3-methylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-3-methyl-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-3-methyl-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H7ClO/c1-5-3-2-4-6(9)7(5)8/h2-4,9H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HKHXLHGVIHQKMK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
142.0185425

> <PUBCHEM_MOLECULAR_FORMULA>
C7H7ClO

> <PUBCHEM_MOLECULAR_WEIGHT>
142.58

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)O)Cl

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.0185425

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  6  8
5  8  8
6  9  8
8  9  8

$$$$