21300980
  -OEChem-05032422142D

 54 56  0     0  0  0  0  0  0999 V2000
    6.8000   -1.8312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267   -0.1757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8770   -3.4190    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -7.4190    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090   -6.4190    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -6.4190    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    3.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    5.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4180   -1.8312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1090   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5212   -0.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -3.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    2.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -3.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750   -3.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -5.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6968   -0.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750   -4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    2.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -6.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    4.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    6.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    7.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    0.2006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503    0.5248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922   -0.0376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120   -3.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1984   -0.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0612    0.4304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1952    0.2933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9623    1.6117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061   -5.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120   -5.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100    2.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    1.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963    3.6272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130    4.4199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    6.8522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    6.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866    7.1669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    7.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    7.6712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 31  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 36  1  0  0  0  0
 19 27  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 37  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 29  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 27  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 30 31  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 32 33  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21300980

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6McBgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQAAAAADAyl3hqyj5IIFAisAyTyTAKC+KBhKDgImDx2TJgNJqLksR+GOCjkwBHqqAeQwCAOQIAAgAAIAACBAAEAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[4-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-thiazol-5-yl]methylsulfanyl]-2-methyl-phenoxy]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5-thiazolyl]methylthio]-2-methylphenoxy]acetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[4-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[4-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[4-[[2-[2-fluoranyl-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methyl-phenoxy]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-thiazol-5-yl]methylthio]-2-methyl-phenoxy]acetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21F4NO3S2/c1-4-30-21(29)11-31-19-8-6-16(9-13(19)2)32-12-20-14(3)28-22(33-20)17-7-5-15(10-18(17)24)23(25,26)27/h5-10H,4,11-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
WTIBWNXZZOCYBT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
499.08989853

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21F4NO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
499.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)COC1=C(C=C(C=C1)SCC2=C(N=C(S2)C3=C(C=C(C=C3)C(F)(F)F)F)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)COC1=C(C=C(C=C1)SCC2=C(N=C(S2)C3=C(C=C(C=C3)C(F)(F)F)F)C)C

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
499.08989853

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  11  8
1  14  8
10  13  8
10  14  8
11  13  8
15  20  8
15  21  8
16  18  8
16  24  8
17  18  8
17  19  8
19  27  8
20  25  8
21  26  8
22  25  8
22  26  8
24  27  8

$$$$