56593322
  -OEChem-05102416402D

 59 61  0     0  0  0  0  0  0999 V2000
    6.3301    5.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    6.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    6.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -4.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -5.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -7.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -6.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -6.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -7.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1900    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 15  1  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  8 23  2  0  0  0  0
  9 25  2  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  0  0  0  0
 10 45  1  0  0  0  0
 11 18  1  0  0  0  0
 11 25  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 26  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  2  0  0  0  0
 16 19  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 28  2  0  0  0  0
 18 29  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  2  0  0  0  0
 21 25  1  0  0  0  0
 21 32  2  0  0  0  0
 22 27  1  0  0  0  0
 22 44  1  0  0  0  0
 24 27  2  0  0  0  0
 24 46  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 33  1  0  0  0  0
 28 52  1  0  0  0  0
 29 34  1  0  0  0  0
 29 53  1  0  0  0  0
 31 35  1  0  0  0  0
 31 54  1  0  0  0  0
 32 36  1  0  0  0  0
 32 55  1  0  0  0  0
 33 34  2  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
 35 36  2  0  0  0  0
 35 58  1  0  0  0  0
 36 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593322

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
846

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwQQAAAADAyh2BIyx4LABAqIAiVSUHDCCAAlKhAIiBkGbMgMJj7k9ZuGOezm9BHI6ceYyCCOAAAAACAKAAAAAAAAQBQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(2-butoxyphenyl)-oxomethyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23F3N2O5S/c1-2-3-15-35-22-14-7-5-12-20(22)24(32)30-21-13-6-4-11-19(21)23(31)29-17-9-8-10-18(16-17)36(33,34)25(26,27)28/h4-14,16H,2-3,15H2,1H3,(H,29,31)(H,30,32)

> <PUBCHEM_IUPAC_INCHIKEY>
ZSBZZBQUCHBLKN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
520.12797750

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23F3N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
520.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC1=CC=CC=C1C(=O)NC2=CC=CC=C2C(=O)NC3=CC(=CC=C3)S(=O)(=O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC1=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>
520.12797750

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
15  19  8
15  22  8
16  19  8
16  24  8
17  18  8
17  28  8
18  29  8
20  21  8
20  31  8
21  32  8
22  27  8
24  27  8
28  33  8
29  34  8
31  35  8
32  36  8
33  34  8
35  36  8

$$$$