53393834
  -OEChem-05241320082D

 50 53  0     0  0  0  0  0  0999 V2000
    7.0241    0.9557    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -4.7916    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271   -4.2848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7938    4.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350   -0.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203   -2.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1510    3.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5022    0.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.8239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1510    1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2048    1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7346    2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2048    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3388    1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3388    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4728    1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4728    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    4.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067    1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4402    4.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932    1.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5241    0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4853    2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215   -1.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038   -2.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -2.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971   -3.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026   -3.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -3.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    0.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6884    1.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1955    1.8774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1955    2.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3388    0.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3388    3.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9358    3.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5681    3.6469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0469    4.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3123    4.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0917    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564    3.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8788    2.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818   -1.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571   -1.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204   -2.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615   -4.0661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504   -4.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  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 19  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 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 23  2  0  0  0  0
 10 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
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 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
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 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
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 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53393834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
710

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHwQQAAAADAzB3hQz15PIFAisAyVydACC+KllKjkJmDUubNiMJrLkvZuEMShsxxPI6ae6yNCOCAADAAACAAAQAAYAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
CCKMXITWXYQKLY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
461.102097

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18F3N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
461.45683

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=C(S1)NC(=O)C2=CC(=CC=C2)OC(F)(F)F)C3=CC4=C(C=C3)N(CC4)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=C(S1)NC(=O)C2=CC(=CC=C2)OC(F)(F)F)C3=CC4=C(C=C3)N(CC4)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
99.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.102097

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  22  8
1  23  8
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8
20  22  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
9  20  8
9  23  8

$$$$