2879
  -OEChem-02070814302D

 16 16  0     0  0  0  0  0  0999 V2000
    2.8660    1.8450    0.0000 O   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
    3.7321   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 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
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
2879

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
62.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methylphenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-methylphenol

> <PUBCHEM_IUPAC_NAME>
4-methylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methylphenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methylphenol

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

> <PUBCHEM_CACTVS_XLOGP>
2.1

> <PUBCHEM_EXACT_MASS>
108.057515

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
108.13782

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
108.057515

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
11494664

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemBank

> <PUBCHEM_EXT_DATASOURCE_REGID>
Spectrum_000850

> <PUBCHEM_SUBSTANCE_SYNONYM>
Spectrum_000850

> <PUBCHEM_XREF_EXT_ID>
Spectrum_000850

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chembank.broad.harvard.edu

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chembank.broad.harvard.edu/chemistry/viewMolecule.htm?cbid=1013

> <PUBCHEM_CID_ASSOCIATIONS>
2879  1

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

$$$$