53347940
  -OEChem-04262414412D

 50 53  0     0  0  0  0  0  0999 V2000
    7.0241   -0.7495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    4.9979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6776    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271    4.4911    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7938   -4.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3203    3.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1510   -2.8906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5022   -0.0914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1510   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7346   -2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2048   -1.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2048   -2.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3388   -1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3388   -3.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -3.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4728   -1.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4728   -2.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4402   -4.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067   -1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7509   -4.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932   -1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5241    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215    2.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    3.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    3.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    4.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6884   -0.9719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000   -0.7142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1955   -2.5006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1955   -1.6712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3388   -0.4659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3388   -3.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9358   -2.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0540   -3.9600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4608   -3.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1615   -5.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9435   -5.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3402   -4.8053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5643   -2.0991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818    1.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    1.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204    2.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615    4.2723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504    4.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 17  2  0  0  0  0
  6 25  2  0  0  0  0
  7 29  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
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 23 45  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 29  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53347940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
695

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHwQQAAAADAzF3hSz15PIFAisAyVydACC+KllKjkJiDU+bNiMJrLkvZuEMShsxxPI6ae6yNCOCAADAAACAAAQAAYAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(1-propanoylindolin-5-yl)thiazol-2-yl]-3-(trifluoromethoxy)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[1-(1-oxopropyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]-3-(trifluoromethoxy)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethoxy)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyloxy)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(1-propionylindolin-5-yl)thiazol-2-yl]-3-(trifluoromethoxy)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18F3N3O3S/c1-2-19(29)28-9-8-14-10-13(6-7-18(14)28)17-12-32-21(26-17)27-20(30)15-4-3-5-16(11-15)31-22(23,24)25/h3-7,10-12H,2,8-9H2,1H3,(H,26,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
VGQPRUIQYOAXKO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
461.10209710

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18F3N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
461.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC=C4)OC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC=C4)OC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
99.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.10209710

> <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  23  8
1  24  8
13  14  8
13  15  8
14  16  8
15  18  8
16  19  8
18  19  8
21  23  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
9  21  8
9  24  8

$$$$