53338773
 OpenBabel05082101102D

 41 41  0  0  0  0  0  0  0  0999 V2000
    9.5549    1.9046    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6359    0.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1711   -0.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0549    3.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -1.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -2.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -3.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769   -0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948    2.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    1.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7459    2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0549    3.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4671    4.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639    2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   -1.0642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -1.6565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -3.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296   -2.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553   -1.9831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886   -1.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727   -2.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -2.9436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -4.5574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -3.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906    0.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573   -0.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -3.6628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -4.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -4.8421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1752    2.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6732    0.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2066    1.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9687    4.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1027    4.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9655    3.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9536    2.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53338773

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
236

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQAAAAACAih1gaGiRIIFAisAQTxTAAA8KBxCDgAWBU4QAgAIBJggAAGAAAkQAFISAOoyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-14(16)17-10-9-13-12(2)15-11-18-13/h11H,3-10H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OGJATLSJIMPQBD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.4

>  <PUBCHEM_EXACT_MASS>
269.14495

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H23NO2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
269.4

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

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

>  <PUBCHEM_CACTVS_TPSA>
67.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
269.14495

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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  15  8
1  18  8
15  16  8
4  16  8
4  18  8

$$$$
