69590798
  -OEChem-05102409252D

 47 50  0     0  0  0  0  0  0999 V2000
   10.2880    0.6781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6408    0.2816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    1.6195    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -0.3704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8181   -1.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4162   -0.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5502   -2.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779    1.8914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9521    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8181    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9521   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0582    0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1521    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5560    0.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4200    0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0582   -1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6841    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4553    1.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1521   -0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9746    1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6841   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950    1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    2.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    0.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5502   -1.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949    0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2166    1.1289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4196    1.1289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0653    1.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0197   -0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8167   -0.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0653   -2.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2211    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6163   -1.1789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -0.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494    2.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6141    1.8837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6633    2.7591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7879    2.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201   -0.6515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376    2.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531   -1.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 31  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 30  1  0  0  0  0
  7 47  1  0  0  0  0
  8 30  2  0  0  0  0
  9 19  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 23  2  0  0  0  0
 18 38  1  0  0  0  0
 19 26  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 30  1  0  0  0  0
 24 28  1  0  0  0  0
 24 40  1  0  0  0  0
 25 29  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69590798

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
681

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MYBgAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAACB0AAAHwQACAAADAyF3hCyj5IIFgisAyTyTAKC+KBhKDgImDx2TNgNJqLksR+GOCjkwBHruYeQwKAOQIAAgAAIAACBAAEAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylsulfanyl]-4H-chromene-2-carboxylic acid

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16F3NO3S2/c1-12-19(31-20(26-12)13-2-5-15(6-3-13)22(23,24)25)11-30-16-7-9-17-14(10-16)4-8-18(29-17)21(27)28/h2-3,5-10H,4,11H2,1H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ZIYKQUGEZOBDBZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
463.05237021

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16F3NO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
463.5

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

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

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
463.05237021

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  12  8
10  13  8
12  17  8
13  14  8
14  20  8
15  19  8
17  20  8
2  15  8
2  21  8
22  24  8
22  25  8
24  28  8
25  29  8
27  28  8
27  29  8
9  19  8
9  21  8

$$$$