16738589
  -OEChem-04242405052D

 38 40  0     0  0  0  0  0  0999 V2000
    6.4641   -0.4050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -1.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0901    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0901    3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962    1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962    2.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0829    0.4404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0829    3.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5319    1.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5319    2.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    4.4050    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 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  7 15  1  0  0  0  0
  7 38  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 19 23  1  0  0  0  0
 19 32  1  0  0  0  0
 20 24  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16738589

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OYBAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHwQQSAAADAyB2BAwx8BABgKAAiRCQHDCCBAgIgAIiBgGbIgMJiKGsZuAcCBk0BEI+AewwLAOgMABQAAaAAABgAKAADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-hydroxy-1-naphthyl)-4-(trifluoromethoxy)benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-hydroxy-1-naphthalenyl)-4-(trifluoromethoxy)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-hydroxynaphthalen-1-yl)-4-(trifluoromethoxy)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-(4-hydroxynaphthalen-1-yl)-4-(trifluoromethoxy)benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-oxidanylnaphthalen-1-yl)-4-(trifluoromethyloxy)benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-hydroxy-1-naphthyl)-4-(trifluoromethoxy)benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12F3NO4S/c18-17(19,20)25-11-5-7-12(8-6-11)26(23,24)21-15-9-10-16(22)14-4-2-1-3-13(14)15/h1-10,21-22H

> <PUBCHEM_IUPAC_INCHIKEY>
KECMZASBKJCDSY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
383.04391352

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12F3NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
383.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CC=C2O)NS(=O)(=O)C3=CC=C(C=C3)OC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CC=C2O)NS(=O)(=O)C3=CC=C(C=C3)OC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
84

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.04391352

> <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>
10  11  8
10  14  8
11  12  8
11  16  8
12  15  8
12  18  8
13  19  8
13  20  8
14  17  8
15  17  8
16  21  8
18  22  8
19  23  8
20  24  8
21  22  8
23  25  8
24  25  8

$$$$