4129096
  -OEChem-05241323262D

 47 49  0     0  0  0  0  0  0999 V2000
   10.6603    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    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
    8.9282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 36  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 22 30  1  0  0  0  0
 23 27  1  0  0  0  0
 23 39  1  0  0  0  0
 24 28  2  0  0  0  0
 24 40  1  0  0  0  0
 25 29  1  0  0  0  0
 25 41  1  0  0  0  0
 26 29  2  0  0  0  0
 26 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4129096

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBGAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwYQQAAADArB2CwywYLAAAKIAiVSUHDCABAlBwAIiJkAZsgIIDLBl5GEIQhglADIyYcYiACOCAAAgAIBAAAQAAEABAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chloro-4-methyl-phenyl)-5-[(2-chlorophenyl)methylsulfamoyl]-2-fluoro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chloro-4-methylphenyl)-5-[(2-chlorophenyl)methylsulfamoyl]-2-fluorobenzamide

> <PUBCHEM_IUPAC_NAME>
N-(3-chloro-4-methylphenyl)-5-[(2-chlorophenyl)methylsulfamoyl]-2-fluorobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chloranyl-4-methyl-phenyl)-5-[(2-chlorophenyl)methylsulfamoyl]-2-fluoranyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(2-chlorobenzyl)sulfamoyl]-N-(3-chloro-4-methyl-phenyl)-2-fluoro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17Cl2FN2O3S/c1-13-6-7-15(10-19(13)23)26-21(27)17-11-16(8-9-20(17)24)30(28,29)25-12-14-4-2-3-5-18(14)22/h2-11,25H,12H2,1H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
WAOLUZSSIRCZCE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
466.032097

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17Cl2FN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
467.340683

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)NC(=O)C2=C(C=CC(=C2)S(=O)(=O)NCC3=CC=CC=C3Cl)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)NC(=O)C2=C(C=CC(=C2)S(=O)(=O)NCC3=CC=CC=C3Cl)F)Cl

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.032097

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  15  8
12  13  8
13  16  8
14  19  8
14  20  8
15  17  8
16  17  8
19  25  8
20  26  8
21  23  8
21  24  8
22  27  8
22  28  8
23  27  8
24  28  8
25  29  8
26  29  8

$$$$