3023839
 OpenBabel05082101102D

 35 35  0  0  0  0  0  0  0  0999 V2000
    8.3959    1.2610    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    0.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121   -1.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8959    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6359    1.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280    0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3082    3.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2050    1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -2.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296   -2.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727   -1.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -2.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   -0.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -1.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -3.9138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -3.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5496    2.1538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0162    1.5614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142   -0.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0476    0.5400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -3.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -3.8005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -4.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8098    3.9733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437    4.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066    3.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    1.6572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3023839

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
211

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQAAAAACAih1gaGiRIIFAisAQTxTAAA8KBxCDgAWBU4QAgAIBJggAAGAAAkQAFISAOoSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H19NO2S/c1-3-4-5-6-12(14)15-8-7-11-10(2)13-9-16-11/h9H,3-8H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VJULDCZELAIZHC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.3

>  <PUBCHEM_EXACT_MASS>
241.11365

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H19NO2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
241.35

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

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

>  <PUBCHEM_CACTVS_TPSA>
67.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
241.11365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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  13  8
1  16  8
13  14  8
4  14  8
4  16  8

$$$$
