29933357
 OpenBabel05082101102D

 26 26  0  0  0  0  0  0  0  0999 V2000
    6.2859    0.4629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669   -0.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -2.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    2.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949    1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    1.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    0.7633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -0.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376   -0.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -1.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -1.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6997    3.1752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8337    3.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966    2.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846    0.8591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -2.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -3.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -2.9397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  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 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  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
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
29933357

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
175

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQAAAAACAih1gaGiRIIFAisAQTxTAAA8KBxCDgAWBU4QAgAIAJggAAGAAAkQAFISAKgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO2S/c1-3-9(11)12-5-4-8-7(2)10-6-13-8/h6H,3-5H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KXYXTLJGFPUWOE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.9

>  <PUBCHEM_EXACT_MASS>
199.0667

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H13NO2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
199.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OCCC1=C(N=CS1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)OCCC1=C(N=CS1)C

>  <PUBCHEM_CACTVS_TPSA>
67.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
199.0667

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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  6  8
4  12  8
4  8  8
6  8  8

$$$$
