60478517
  -OEChem-04252408312D

 53 55  0     0  0  0  0  0  0999 V2000
    7.0123   -2.5380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    7.6258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    7.4046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.2290    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    3.5807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713   -6.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -7.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5168    0.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345    0.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943   -2.5380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3412    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -4.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    2.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -3.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373   -4.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693   -4.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373   -5.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724    4.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -6.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693   -5.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    6.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    5.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    6.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052   -5.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693   -7.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015   -0.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848   -1.2239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8552    1.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    2.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394    3.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    2.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179    0.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003   -4.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677   -1.0854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6063   -4.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6063   -5.9358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    3.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957    5.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    5.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    6.6787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -5.0889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -5.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952   -6.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7593   -8.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6063   -7.9358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793   -7.0889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7 23  1  0  0  0  0
  7 32  1  0  0  0  0
  8 17  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 39  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 22 26  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 43  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60478517

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQQAAAADAzl3hayh5LIFAisAyVyVACC+KBhKjgIiLU+rJgPJrqk9RuHOCrk1hG6qAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-<I>N</I>-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21F3N2O4S/c1-29-18-8-3-14(11-19(18)30-2)21-27-16(13-32-21)12-20(28)26-9-10-31-17-6-4-15(5-7-17)22(23,24)25/h3-8,11,13H,9-10,12H2,1-2H3,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
OONZJRFICUQMJG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
466.11741282

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21F3N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
466.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCCOC3=CC=C(C=C3)C(F)(F)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCCOC3=CC=C(C=C3)C(F)(F)F)OC

> <PUBCHEM_CACTVS_TPSA>
97.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.11741282

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  16  8
1  19  8
10  13  8
10  16  8
13  19  8
14  18  8
14  20  8
18  21  8
20  24  8
21  23  8
22  26  8
22  27  8
23  24  8
25  28  8
25  29  8
26  28  8
27  29  8

$$$$