58988108
  -OEChem-04252403462D

 57 59  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   -2.8100    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
    4.5981   -1.3100    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
    3.7320   -0.8100    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
    4.5981   -2.3100    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
    2.8660   -1.3100    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
    3.7320    0.1900    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   -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
    5.1350   -2.6200    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
    2.3291   -1.0000    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
    4.3520    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.1900    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   -3.4300    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 24  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 45  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  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 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  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
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  2  0  0  0  0
 15 43  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 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 28  2  0  0  0  0
 25 31  2  0  0  0  0
 25 47  1  0  0  0  0
 26 30  2  0  0  0  0
 26 48  1  0  0  0  0
 27 32  2  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58988108

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
748

> <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-(4-fluoro-2-methyl-phenoxy)-N-(3-sulfamoylphenyl)benzamide

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-tert-butyl-2-(4-fluoranyl-2-methyl-phenoxy)-N-(3-sulfamoylphenyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-tert-butyl-2-(4-fluoro-2-methyl-phenoxy)-N-(3-sulfamoylphenyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25FN2O4S/c1-15-12-17(25)9-11-21(15)31-22-13-16(24(2,3)4)8-10-20(22)23(28)27-18-6-5-7-19(14-18)32(26,29)30/h5-14H,1-4H3,(H,27,28)(H2,26,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
KORQMEIOFHZUQB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
456.15190662

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25FN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
456.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)F)OC2=C(C=CC(=C2)C(C)(C)C)C(=O)NC3=CC(=CC=C3)S(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)F)OC2=C(C=CC(=C2)C(C)(C)C)C(=O)NC3=CC(=CC=C3)S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.15190662

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  25  8
21  23  8
21  26  8
22  27  8
23  24  8
24  28  8
25  31  8
26  30  8
27  32  8
28  30  8
31  32  8

$$$$