69590831
  -OEChem-04262413422D

 53 56  0     1  0  0  0  0  0999 V2000
   10.2880    0.1955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6408   -0.2011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0412    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    1.1368    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -0.8530    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8181   -1.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2822   -1.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4162   -0.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779    1.4088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6841   -1.3287    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.9521   -0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9521   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5502   -1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6841   -0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8181    0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0582    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1521   -0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0582   -1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1521   -1.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4200   -0.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5560    0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4553    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9746    0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4162   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694   -0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -0.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949    0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1482   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6841   -1.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1516   -2.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9487   -2.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2211   -0.0187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8181    0.7913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0653    0.8259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0653   -2.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6163   -1.6616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0197   -0.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8167   -0.7777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -0.9710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494    1.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6141    1.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6633    2.2764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7879    2.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201   -1.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376    1.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4582   -1.8656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6852   -1.0187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8382   -0.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 32  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 24  1  0  0  0  0
  7 33  1  0  0  0  0
  8 24  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 24  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 44  1  0  0  0  0
 27 31  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69590831

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MYBgAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAACB0AAAHwQAAAAADByl3hKyj5IIFAisAyTyTACC+KBhKDgImD02TJgMJrbksRuGOCjl4BHoqAeQwCAOQIAAgAAIAACBAAEAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylsulfanyl]-2H-chromen-2-yl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methylthio]-2H-1-benzopyran-2-yl]acetic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2<I>H</I>-chromen-2-yl]acetate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2H-chromen-2-yl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2H-chromen-2-yl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylthio]-2H-chromen-2-yl]acetic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20F3NO3S2/c1-14-21(33-23(28-14)15-3-6-17(7-4-15)24(25,26)27)13-32-19-9-10-20-16(11-19)5-8-18(31-20)12-22(29)30-2/h3-11,18H,12-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WERRKXWNIUNGHC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
491.08367033

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20F3NO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
491.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CSC3=CC4=C(C=C3)OC(C=C4)CC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CSC3=CC4=C(C=C3)OC(C=C4)CC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
491.08367033

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  13  3
11  12  8
11  16  8
12  18  8
16  17  8
17  19  8
18  19  8
2  21  8
2  23  8
21  22  8
25  26  8
25  27  8
26  30  8
27  31  8
29  30  8
29  31  8
9  22  8
9  23  8

$$$$