1136
 OpenBabel05082101102D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.0480   -0.3665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    1.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389    0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5480    1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602    1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570    0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016    0.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -0.0661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662   -1.6798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -1.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618    2.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957    2.4829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    1.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4466    0.0297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -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_CID>
1136

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
89.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <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_MARKUP>
2-(4-methyl-1,3-thiazol-5-yl)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_IUPAC_INCHI>
InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BKAWJIRCKVUVED-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.8

>  <PUBCHEM_EXACT_MASS>
143.040485

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H9NOS

>  <PUBCHEM_MOLECULAR_WEIGHT>
143.21

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

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

>  <PUBCHEM_CACTVS_TPSA>
61.4

>  <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_COORDINATE_TYPE>
1
5
255

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

$$$$
