44237405
  -OEChem-04242417022D

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    7.1962    0.8487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1513    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -3.6361    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.7853    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.8834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.5173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -3.1909    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -1.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    0.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    1.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    3.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    4.5033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    3.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    2.0158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 36  1  0  0  0  0
 11 17  1  0  0  0  0
 11 35  1  0  0  0  0
 12 23  1  0  0  0  0
 12 30  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
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 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 37  1  0  0  0  0
 26 27  2  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 28 29  2  0  0  0  0
 28 40  1  0  0  0  0
 29 30  1  0  0  0  0
 29 41  1  0  0  0  0
 30 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44237405

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7McBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwQQSAAADEzB3hQ8wfJIEgKgAzRnRHDCgDAxAiAI2Dw4bJgIJuLAkZGEcAhk0AHI2AeQ0OEOiAAAgAACAQAQAAEAAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]quinoline-8-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-8-quinolinesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]quinoline-8-sulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]quinoline-8-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]quinoline-8-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]quinoline-8-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H12F6N2O3S/c19-17(20,21)16(27,18(22,23)24)12-6-8-13(9-7-12)26-30(28,29)14-5-1-3-11-4-2-10-25-15(11)14/h1-10,26-27H

> <PUBCHEM_IUPAC_INCHIKEY>
BXFHQJWESXVZLL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
450.04728240

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12F6N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
450.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=C1)S(=O)(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O)N=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(=C1)S(=O)(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O)N=CC=C2

> <PUBCHEM_CACTVS_TPSA>
87.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.04728240

> <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  23  8
12  30  8
14  18  8
14  19  8
17  21  8
17  22  8
18  21  8
19  22  8
20  23  8
20  25  8
23  24  8
24  26  8
24  28  8
25  27  8
26  27  8
28  29  8
29  30  8

$$$$