6603828
  -OEChem-04242413372D

 42 43  0     0  0  0  0  0  0999 V2000
    3.0000   -3.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.6900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.6900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    3.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    5.3800    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  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  2  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 26  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 16 33  1  0  0  0  0
 17 23  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 19 24  2  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6603828

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
541

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBgAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwQQQAAACATl0A6wB4BABAqIACFSEHJCCBAgKBAIiJhECIgOJiKkMR6DOCCk0BEoqAeAQAAAAIAAAAAAAAABAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluoro-phenoxy]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[2-(benzenesulfonamido)ethylthio]-2,6-difluorophenoxy]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,6-bis(fluoranyl)-4-[2-(phenylsulfonylamino)ethylsulfanyl]phenoxy]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[2-(benzenesulfonamido)ethylthio]-2,6-difluoro-phenoxy]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16F2N2O4S2/c17-13-8-11(9-14(18)16(13)24-10-15(19)21)25-7-6-20-26(22,23)12-4-2-1-3-5-12/h1-5,8-9,20H,6-7,10H2,(H2,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
GTACSIONMHMRPD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
402.05195567

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16F2N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)S(=O)(=O)NCCSC2=CC(=C(C(=C2)F)OCC(=O)N)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)S(=O)(=O)NCCSC2=CC(=C(C(=C2)F)OCC(=O)N)F

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.05195567

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
13  15  8
13  16  8
14  17  8
14  18  8
15  19  8
16  20  8
17  23  8
18  22  8
19  24  8
20  24  8
21  22  8
21  23  8

$$$$