1136
  -OEChem-01070812142D

 18 18  0     0  0  0  0  0  0999 V2000
    2.8090   -0.3665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887   -0.0661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    0.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574   -1.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -1.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    2.4829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    2.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    1.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.0297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570   -1.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7 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
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1136

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
89.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQACAAACAih1gaGgRIIEgikAQRhRAAA8KBxCDgAWBQ4QAgAMAJggAAEQAAkQAFISAKgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-methylthiazol-5-yl)ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-methyl-5-thiazolyl)ethanol

> <PUBCHEM_IUPAC_NAME>
2-(4-methyl-1,3-thiazol-5-yl)ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methyl-1,3-thiazol-5-yl)ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-methylthiazol-5-yl)ethanol

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3

> <PUBCHEM_CACTVS_XLOGP>
0.1

> <PUBCHEM_EXACT_MASS>
143.040485

> <PUBCHEM_MOLECULAR_FORMULA>
C6H9NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
143.20676

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC=N1)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC=N1)CCO

> <PUBCHEM_CACTVS_TPSA>
33.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
143.040485

> <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>
955210

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ZINC

> <PUBCHEM_EXT_DATASOURCE_REGID>
ZINC00160790

> <PUBCHEM_SUBSTANCE_COMMENT>
<a target=_blank href="http://www.acros.be/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=18406">Acros Organics 18406</A>
<a target=_blank href="mailto:info@alfa.com?SUBJECT=price and availability of A13567">Alfa-Aesar A13567</A>
<a target=_blank href="http://cgi.www.apolloscientific.co.uk/cgi-bin/www.apolloscientific.co.uk/csvread.pl?database=db2&search=OR2678">Apollo Scientific OR2678</A>
<a target=_blank href="http://www.ryansci.com/cgi-bin/q22may.cgi?thetype=codenumber&thedata=JFD03946">Maybridge JFD03946</A>
<a target=_blank href="mailto:sales@ryansci.com?SUBJECT=price and availability of JFD03946">Ryan Scientific JFD03946</A>
<a target=_blank href="mailto:info@timtec.net?SUBJECT=price and availability of ST932566">TimTec ST932566</A>

> <PUBCHEM_SUBSTANCE_SYNONYM>
137-00-8
ZINC00160790

> <PUBCHEM_GENERIC_REGISTRY_NAME>
137-00-8

> <PUBCHEM_XREF_EXT_ID>
ZINC00160790

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://zinc.docking.org/srchdb.pl?zinc=160790

> <PUBCHEM_CID_ASSOCIATIONS>
1136  1

> <PUBCHEM_BONDANNOTATIONS>
1  5  8
1  9  8
3  6  8
3  9  8
5  6  8

$$$$