2458157
  -OEChem-05181313502D

 35 37  0     0  0  0  0  0  0999 V2000
    6.3301   -0.7673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6334    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.0987    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    2.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    0.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    0.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    2.5656    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  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 21  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 23  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 21 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2458157

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHQQQQAAADAjBXhQ8wfJIEAKgAzRnRHDCgDAxAiAI2Dg4ZJgIIOLA0dGEJAhgkADIyAcQgIAOAAAAgAQCAAAAAAEACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(5-quinolyl)-3-(trifluoromethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(5-quinolinyl)-3-(trifluoromethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-quinolin-5-yl-3-(trifluoromethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-quinolin-5-yl-3-(trifluoromethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(5-quinolyl)-3-(trifluoromethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11F3N2O2S/c17-16(18,19)11-4-1-5-12(10-11)24(22,23)21-15-8-2-7-14-13(15)6-3-9-20-14/h1-10,21H

> <PUBCHEM_IUPAC_INCHIKEY>
KWAWBZDBLQPUIM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
352.049333

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11F3N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
352.33095

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)S(=O)(=O)NC2=CC=CC3=C2C=CC=N3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)S(=O)(=O)NC2=CC=CC3=C2C=CC=N3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.049333

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  15  8
11  13  8
11  17  8
12  14  8
13  18  8
14  19  8
15  21  8
16  20  8
17  23  8
18  20  8
19  21  8
23  24  8
8  13  8
8  24  8
9  11  8
9  16  8

$$$$