11505
  -OEChem-09190815252D

 19 19  0     0  0  0  0  0  0999 V2000
    3.7321    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    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
    3.7321   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 C   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
    4.2690    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  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 12  1  0  0  0  0
  7 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_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
11505

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
72.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIyAIAAAgCAAiBCAAACAAAgAAAIiAAACIgINiKAERCAcAAkwAEImAeAwDAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-methylphenyl)methanol

> <PUBCHEM_IUPAC_CAS_NAME>
(4-methylphenyl)methanol

> <PUBCHEM_IUPAC_NAME>
(4-methylphenyl)methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methylphenyl)methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-methylphenyl)methanol

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H10O/c1-7-2-4-8(6-9)5-3-7/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=C(C=C1)CO

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

> <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>
1434344

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ZINC

> <PUBCHEM_EXT_DATASOURCE_REGID>
ZINC00896402

> <PUBCHEM_SUBSTANCE_COMMENT>
<a target=_blank href="http://www.acros.be/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=15592">Acros Organics 15592</A>
<a target=_blank href="http://www.acros.be/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=34950">Acros Organics 34950</A>
<a target=_blank href="http://www.acros.be/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=34951">Acros Organics 34951</A>
<a target=_blank href="http://www.acros.be/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=34952">Acros Organics 34952</A>
<a target=_blank href="http://www.acros.be/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=34953">Acros Organics 34953</A>
<a target=_blank href="mailto:info@alfa.com?SUBJECT=price and availability of A15315">Alfa-Aesar A15315</A>
<a target=_blank href="mailto:info@alfa.com?SUBJECT=price and availability of B24922">Alfa-Aesar B24922</A>
<a target=_blank href="mailto:boerrigter@vitasmlab.com?SUBJECT=price and availability of CAM006440">Vitas-M (Virtual) CAM006440</A>

> <PUBCHEM_SUBSTANCE_SYNONYM>
589-18-4
ZINC00896402

> <PUBCHEM_GENERIC_REGISTRY_NAME>
589-18-4

> <PUBCHEM_XREF_EXT_ID>
ZINC00896402

> <PUBCHEM_EXT_DATASOURCE_URL>
http://zinc.docking.org/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://zinc.docking.org/srchdb.pl?zinc=896402

> <PUBCHEM_CID_ASSOCIATIONS>
11505  1

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

$$$$