58988081
  -OEChem-04162410312D

 54 56  0     0  0  0  0  0  0999 V2000
    6.3301    3.6900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    4.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    2.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.8800    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  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 44  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58988081

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
718

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwQQQAAADgyB2Agyx4LABAKIAiVSUHDCCBAlIgAIiBkGbMgMJjbEtZuGOWzm9BHI6YeYyPCPwAABACAIAACAAAIAQBAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-tert-butyl-2-(3-fluorophenoxy)-N-(3-sulfamoylphenyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-tert-butyl-2-(3-fluorophenoxy)-N-(3-sulfamoylphenyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>tert</I>-butyl-2-(3-fluorophenoxy)-<I>N</I>-(3-sulfamoylphenyl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-tert-butyl-2-(3-fluorophenoxy)-N-(3-sulfamoylphenyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-tert-butyl-2-(3-fluoranylphenoxy)-N-(3-sulfamoylphenyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-tert-butyl-2-(3-fluorophenoxy)-N-(3-sulfamoylphenyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23FN2O4S/c1-23(2,3)15-10-11-20(21(12-15)30-18-8-4-6-16(24)13-18)22(27)26-17-7-5-9-19(14-17)31(25,28)29/h4-14H,1-3H3,(H,26,27)(H2,25,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
ZAOBWQGSWWEIEG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
442.13625655

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23FN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
442.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC(=C(C=C1)C(=O)NC2=CC(=CC=C2)S(=O)(=O)N)OC3=CC(=CC=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC(=C(C=C1)C(=O)NC2=CC(=CC=C2)S(=O)(=O)N)OC3=CC(=CC=C3)F

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.13625655

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  14  8
10  15  8
14  16  8
15  18  8
16  17  8
17  18  8
20  22  8
20  24  8
21  27  8
21  28  8
22  23  8
23  25  8
24  26  8
25  26  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$