53393834
  -OEChem-05062401192D

 50 53  0     0  0  0  0  0  0999 V2000
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    2.0000    3.4714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    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
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   12.6884   -1.1781    0.0000 H   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
   13.1955   -2.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3571    1.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6504    4.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53393834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
710

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <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_MARKUP>
<I>N</I>-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]-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_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
461.10209710

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18F3N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
461.5

> <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>
461.10209710

> <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  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

$$$$