44237409
  -OEChem-05012417252D

 38 40  0     0  0  0  0  0  0999 V2000
    7.1962   -4.3660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924    4.1188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.2680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169    3.6736    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -1.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -3.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    1.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  2  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  9 16  1  0  0  0  0
  9 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 35  1  0  0  0  0
 14 26  2  0  0  0  0
 15 28  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 37  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 29 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44237409

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
709

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOcBEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwYUSAAADE6B3jAwwbBQAgKhAyRiQnDCABQgFwAomDwgfpoIZqKBk5GAcARk0IEI2AeQ0OEOiAIAACIAATAQBAAARAACYAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-2,1,3-benzoxadiazole-7-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,1,3-benzoxadiazole-7-sulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-<I>N</I>-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,1,3-benzoxadiazole-7-sulfonamide

> <PUBCHEM_IUPAC_NAME>
4-chloro-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,1,3-benzoxadiazole-7-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-N-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2,1,3-benzoxadiazole-7-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-chloro-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]benzofurazan-4-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H8ClF6N3O4S/c16-9-5-6-10(12-11(9)23-29-24-12)30(27,28)25-8-3-1-7(2-4-8)13(26,14(17,18)19)15(20,21)22/h1-6,25-26H

> <PUBCHEM_IUPAC_INCHIKEY>
DVUUFKVQAGWFAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
474.9828236

> <PUBCHEM_MOLECULAR_FORMULA>
C15H8ClF6N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
475.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(C(F)(F)F)(C(F)(F)F)O)NS(=O)(=O)C2=CC=C(C3=NON=C23)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(C(F)(F)F)(C(F)(F)F)O)NS(=O)(=O)C2=CC=C(C3=NON=C23)Cl

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.9828236

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  15  8
14  26  8
15  28  8
17  21  8
17  22  8
20  23  8
20  24  8
21  23  8
22  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$