56593316
  -OEChem-05062413522D

 56 58  0     0  0  0  0  0  0999 V2000
    6.3301    4.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    4.7500    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   -2.7500    0.0000 O   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
    4.5981   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    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
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    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
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    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   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -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
    7.1962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -5.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -5.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -5.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -5.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -6.7500    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 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  8 18  2  0  0  0  0
  9 23  2  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  2  0  0  0  0
 16 26  2  0  0  0  0
 17 22  1  0  0  0  0
 17 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 29  2  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 32  2  0  0  0  0
 22 41  1  0  0  0  0
 25 30  1  0  0  0  0
 25 42  1  0  0  0  0
 26 31  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 35  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 33  1  0  0  0  0
 29 48  1  0  0  0  0
 30 31  2  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 34  1  0  0  0  0
 32 51  1  0  0  0  0
 33 34  2  0  0  0  0
 33 52  1  0  0  0  0
 34 53  1  0  0  0  0
 35 54  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593316

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
830

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwQQAAAADAyh2BIyx4LABAqIAiVSUHDCCAAlKhAIiBkGbMgMJj7k9ZuGOezm9BHI6ceYyCCOAAAAACAKAAAAAAAAQBQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21F3N2O5S/c1-2-14-34-21-13-6-4-11-19(21)23(31)29-20-12-5-3-10-18(20)22(30)28-16-8-7-9-17(15-16)35(32,33)24(25,26)27/h3-13,15H,2,14H2,1H3,(H,28,30)(H,29,31)

> <PUBCHEM_IUPAC_INCHIKEY>
CRPYCUOWNPLURT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
506.11232743

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21F3N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
506.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1=CC=CC=C1C(=O)NC2=CC=CC=C2C(=O)NC3=CC(=CC=C3)S(=O)(=O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC1=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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  17  8
13  14  8
13  20  8
15  16  8
15  25  8
16  26  8
17  22  8
19  21  8
19  29  8
20  22  8
21  32  8
25  30  8
26  31  8
29  33  8
30  31  8
32  34  8
33  34  8

$$$$