7771
  -OEChem-11232502402D

 19 19  0     0  0  0  0  0  0999 V2000
    3.7321    1.8450    0.0000 O   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
    3.7321   -1.1550    0.0000 C   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
    3.7321    0.8450    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
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9650    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    1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7771

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
90.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwGAOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dimethylphenol

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-dimethylphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,4-dimethylphenol

> <PUBCHEM_IUPAC_NAME>
2,4-dimethylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-dimethylphenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-xylenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KUFFULVDNCHOFZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
122.073164938

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10O

> <PUBCHEM_MOLECULAR_WEIGHT>
122.16

> <PUBCHEM_SMILES>
CC1=CC(=C(C=C1)O)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=CC(=C(C=C1)O)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.073164938

> <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>
2  4  8
2  5  8
3  4  8
3  6  8
5  7  8
6  7  8

$$$$
