6994
  -OEChem-09190815202D

 19 19  0     0  0  0  0  0  0999 V2000
    4.5981    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6994

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
80.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIyAIAAAgCAAiBCAAACAAAgAAAIiAAACIgINiKAERCAcAAkwAEImAeAwKAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-methylphenyl)methanol

> <PUBCHEM_IUPAC_CAS_NAME>
(2-methylphenyl)methanol

> <PUBCHEM_IUPAC_NAME>
(2-methylphenyl)methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-methylphenyl)methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-methylphenyl)methanol

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3

> <PUBCHEM_CACTVS_XLOGP>
1.6

> <PUBCHEM_EXACT_MASS>
122.073165

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10O

> <PUBCHEM_MOLECULAR_WEIGHT>
122.1644

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1CO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.073165

> <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_SUBSTANCE_ID>
6145105

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
6681872

> <PUBCHEM_XREF_EXT_ID>
6681872

> <PUBCHEM_EXT_DATASOURCE_URL>
http://cdb.ics.uci.edu

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://cdb.ics.uci.edu/CHEMDB/Web/cgibin/ChemicalDetailWeb.py?chemical_id=6681872

> <PUBCHEM_CID_ASSOCIATIONS>
6994  1

> <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  5  8
3  6  8
5  8  8
6  9  8
8  9  8

$$$$