3023273
 OpenBabel05082101102D

 29 29  0  0  0  0  0  0  0  0999 V2000
    7.3212    2.0018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -0.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -2.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8212    0.4629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121    1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3212    2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721   -1.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748    1.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415    0.7633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -0.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728   -0.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -2.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063   -3.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -2.9397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -0.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -0.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.6243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2350    3.1752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3689    3.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318    2.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2198    0.8591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3023273

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
197

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQAAAAADQih1gaGiRIIFAisAQTxTAAA8KBxCDgAWBU4QAgAIAJgAAAGAAAmQAFICAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15NO2S/c1-7(2)10(12)13-5-4-9-8(3)14-6-11-9/h6-7H,4-5H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KMEDDQQKAPHCLF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
213.08235

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H15NO2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
213.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=CS1)CCOC(=O)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=CS1)CCOC(=O)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
67.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
213.08235

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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  12  8
1  14  8
4  14  8
4  8  8
8  12  8

$$$$
