44237406
  -OEChem-05072413282D

 40 41  0     0  0  0  0  0  0999 V2000
    5.6817   -2.3988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -3.2352    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    4.1012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138    3.7440    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477    3.1012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5477    2.1012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5477    3.1012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905    1.3352    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817   -3.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817   -1.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -1.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -0.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477   -1.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5477    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4137    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4137   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -3.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9507    0.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448    0.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9507   -0.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448   -0.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0846   -2.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377    1.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719   -4.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -4.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -2.2889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -2.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 14  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  2 27  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 28  2  0  0  0  0
 14 21  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 29 38  1  0  0  0  0
 29 39  1  0  0  0  0
 29 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44237406

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOcBgAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHwQQSAAADEyF2BKyyYBABgqMAiTSSHDDAJAkChBIiBkAbMgIJjKgtZmAcQBk0AEo+QeY0OEOiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-[[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]sulfamoyl]thiophene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoyl]-2-thiophenecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoyl]thiophene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoyl]thiophene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-[[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]sulfamoyl]thiophene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11F6NO5S2/c1-27-12(23)11-10(6-7-28-11)29(25,26)22-9-4-2-8(3-5-9)13(24,14(16,17)18)15(19,20)21/h2-7,22,24H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZGZXYXCRZXDIOI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
462.99828377

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11F6NO5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
463.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=C(C=CS1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=C(C=CS1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.99828377

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
16  19  8
16  20  8
19  22  8
2  25  8
2  27  8
20  23  8
21  22  8
21  23  8
24  25  8
24  26  8
26  27  8

$$$$