56593324
  -OEChem-04272401202D

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    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
    7.3301    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -4.7500    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
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    4.5981   -1.7500    0.0000 N   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
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    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    5.2500    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
    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
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    4.5981   -5.7500    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
    4.8101   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.3577    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
    4.9272    3.0600    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
    6.3301    0.6300    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
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    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
    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
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    4.8101   -6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -5.6423    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
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 15  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
  7 27  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
56593324

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
741

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwQQAAAADAzh2BYyx4LABAqIAiVSUHDCCAAlKhAIiJkObMgMJjbk9ZuGOWzm9BHI6YeYyCCOAAAAACAKAAAAAAAAQBQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethoxy-N-[2-[[3-(trifluoromethylsulfonyl)anilino]methyl]phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethoxy-N-[2-[[3-(trifluoromethylsulfonyl)anilino]methyl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethoxy-<I>N</I>-[2-[[3-(trifluoromethylsulfonyl)anilino]methyl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2-ethoxy-N-[2-[[3-(trifluoromethylsulfonyl)anilino]methyl]phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethoxy-N-[2-[[[3-(trifluoromethylsulfonyl)phenyl]amino]methyl]phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethoxy-N-[2-[(3-triflylanilino)methyl]phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21F3N2O4S/c1-2-32-21-13-6-4-11-19(21)22(29)28-20-12-5-3-8-16(20)15-27-17-9-7-10-18(14-17)33(30,31)23(24,25)26/h3-14,27H,2,15H2,1H3,(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
DSOQQJJRBWCBHZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
478.11741282

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21F3N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
478.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=CC=C1C(=O)NC2=CC=CC=C2CNC3=CC(=CC=C3)S(=O)(=O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=CC=C1C(=O)NC2=CC=CC=C2CNC3=CC(=CC=C3)S(=O)(=O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
92.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.11741282

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  16  8
13  18  8
14  20  8
15  16  8
15  19  8
17  22  8
18  21  8
19  21  8
20  23  8
22  23  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$