56593349
  -OEChem-04242422252D

 56 58  0     0  0  0  0  0  0999 V2000
    6.3301    4.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    5.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    5.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -5.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -6.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -6.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 12  1  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 23  2  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 39  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 14 25  2  0  0  0  0
 15 36  1  0  0  0  0
 16 26  2  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 28  2  0  0  0  0
 19 31  2  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 24 42  1  0  0  0  0
 25 32  1  0  0  0  0
 25 43  1  0  0  0  0
 26 33  1  0  0  0  0
 26 44  1  0  0  0  0
 28 34  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 35  1  0  0  0  0
 31 52  1  0  0  0  0
 32 33  2  0  0  0  0
 32 53  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
56593349

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
843

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwQQAAAADByh2BIyx4LABAqIAiVSUHDCCAAlKhAIiBkGbMgMJj7k9ZuGOezm9BHI6ceYyCCOAAAAACAKAAAAAAAAQBQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-isopropoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[oxo-(2-propan-2-yloxyphenyl)methyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2-propan-2-yloxybenzoyl)amino]-<I>N</I>-[3-(trifluoromethylsulfonyl)phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2-[(2-propan-2-yloxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2-propan-2-yloxyphenyl)carbonylamino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-isopropoxybenzoyl)amino]-N-(3-triflylphenyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21F3N2O5S/c1-15(2)34-21-13-6-4-11-19(21)23(31)29-20-12-5-3-10-18(20)22(30)28-16-8-7-9-17(14-16)35(32,33)24(25,26)27/h3-15H,1-2H3,(H,28,30)(H,29,31)

> <PUBCHEM_IUPAC_INCHIKEY>
RSYHJSDOGMSLDH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
506.11232743

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21F3N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
506.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC1=CC=CC=C1C(=O)NC2=CC=CC=C2C(=O)NC3=CC(=CC=C3)S(=O)(=O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC1=CC=CC=C1C(=O)NC2=CC=CC=C2C(=O)NC3=CC(=CC=C3)S(=O)(=O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.11232743

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
12  20  8
13  15  8
13  22  8
14  16  8
14  25  8
16  26  8
18  19  8
18  28  8
19  31  8
20  24  8
22  24  8
25  32  8
26  33  8
28  34  8
31  35  8
32  33  8
34  35  8

$$$$