31242
  -OEChem-01121013412D

 19 19  0     0  0  0  0  0  0999 V2000
    2.8660    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
31242

> <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>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwIAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-ethylphenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-ethylphenol

> <PUBCHEM_IUPAC_NAME>
4-ethylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethylphenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethylphenol

> <PUBCHEM_NIST_INCHI>
InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3

> <PUBCHEM_NIST_INCHIKEY>
HXDOZKJGKXYMEW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
122.073165

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10O

> <PUBCHEM_MOLECULAR_WEIGHT>
122.1644

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)O

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
12079889

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ZINC

> <PUBCHEM_EXT_DATASOURCE_REGID>
ZINC01690956

> <PUBCHEM_SUBSTANCE_COMMENT>
<a target=_blank href="http://www.acros.be/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=11882">Acros Organics 11882</A>
<a target=_blank href="mailto:info@alfa.com?SUBJECT=price and availability of B23433">Alfa-Aesar B23433</A>
<a target=_blank href="mailto:compounds@chem.ufl.edu?SUBJECT=price and availability of 18365">Florida Heterocyclic Compounds 18365</A>
<a target=_blank href="mailto:sales@labotest.com?SUBJECT=price and availablity of #LT00436976">Labotest LT00436976</A>
<a target=_blank href="http://www.mpbio.com/product_info.php?cPath=491_1_13&products_id=213892">MP Biomedicals 213892</A>
<a target=_blank href="mailto:sales@ryansci.com?SUBJECT=price and availability of LT00436976">Ryan Scientific LT00436976</A>
<a target=_blank href="mailto:sales@htscompounds.com?SUBJECT=price and availability of LK-300">Scientific Exchange LK-300</A>
<a target=_blank href="noteTL806331">Trylead Chemical TL806331</A>
<a target=_blank href="mailto:sales@ukrorgsynth.com?SUBJECT=price and availability of BBR-007671">UkrOrgSynthesis BBR-007671</A>

> <PUBCHEM_SUBSTANCE_SYNONYM>
123-07-9
ZINC01690956

> <PUBCHEM_GENERIC_REGISTRY_NAME>
123-07-9

> <PUBCHEM_XREF_EXT_ID>
ZINC01690956

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://zinc.docking.org/srchdb.pl?zinc=1690956

> <PUBCHEM_CID_ASSOCIATIONS>
31242  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  4  8
2  5  8
4  7  8
5  8  8
7  9  8
8  9  8

$$$$