12833143
 OpenBabel05082101102D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.0780    0.0268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780    1.5656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179    0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780    1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    2.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316    0.9195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983    0.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -1.2866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296   -0.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    2.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258    2.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4886    2.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767    0.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -2.3746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  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
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12833143

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
132

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQAAAAACAih1geGiRIIFAisAQRhzAAA8KBxCDgAWBQ4QAgAIAJggAAEAAAkQAFISAKgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-methylthiazol-5-yl)ethyl formate

>  <PUBCHEM_IUPAC_CAS_NAME>
formic acid 2-(4-methyl-5-thiazolyl)ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methyl-1,3-thiazol-5-yl)ethyl formate

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid 2-(4-methylthiazol-5-yl)ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H9NO2S/c1-6-7(11-4-8-6)2-3-10-5-9/h4-5H,2-3H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MONFGMLYTMEKTC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.4

>  <PUBCHEM_EXACT_MASS>
171.0354

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H9NO2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
171.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC=N1)CCOC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC=N1)CCOC=O

>  <PUBCHEM_CACTVS_TPSA>
67.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
171.0354

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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  10  8
1  6  8
4  10  8
4  8  8
6  8  8

$$$$
