69716835
  -OEChem-05092419102D

 51 53  0     1  0  0  0  0  0999 V2000
    3.7320   -0.1725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.2603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492   -6.4474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -3.2114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3275    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    3.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -2.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -4.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380   -1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804   -3.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791   -4.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682   -4.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -5.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614   -5.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    3.3525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    3.3525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    3.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.8644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296   -1.3617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -1.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -2.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326   -3.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -4.9988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848   -4.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -6.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.4474    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 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 51  1  0  0  0  0
  6 22  2  0  0  0  0
  7 17  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 30  1  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
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 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 24  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
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 20 23  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69716835

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MQBgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQACAAADByl3gqyj5IIFgisAyTyTAKC+KBhKDgImD12TJgNJrLksR+GeCjkwBHrqAeQwCAOAIAAgAAIAAABAAEAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[[2-(4-fluorophenyl)-4-methyl-thiazol-5-yl]methylsulfanyl]-2-methyl-phenoxy]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[[2-(4-fluorophenyl)-4-methyl-5-thiazolyl]methylthio]-2-methylphenoxy]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]butanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methyl-phenoxy]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[[2-(4-fluorophenyl)-4-methyl-thiazol-5-yl]methylthio]-2-methyl-phenoxy]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22FNO3S2/c1-4-18(22(25)26)27-19-10-9-17(11-13(19)2)28-12-20-14(3)24-21(29-20)15-5-7-16(23)8-6-15/h5-11,18H,4,12H2,1-3H3,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
QNOMBYLCWSBGEI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
431.10251407

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22FNO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
431.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(=O)O)OC1=C(C=C(C=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)F)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C(=O)O)OC1=C(C=C(C=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)F)C)C

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.10251407

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  11  8
10  16  8
11  15  8
12  15  8
12  18  8
13  17  8
16  18  8
2  13  8
2  20  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
7  17  8
7  20  8
8  9  3

$$$$