130606
  -OEChem-04262403212D

 39 41  0     0  0  0  0  0  0999 V2000
    5.4641   -1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -0.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.2153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
130606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgQQQAAADAzB3gY+x/JIFAKgAzRnRHDCiDAxMiAI2Dg+fJgMZuLEsZuUMChm0BnI6Aew0LEOEEABQgACACAggAKEAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(6-methoxy-8-quinolyl)-4-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(6-methoxy-8-quinolinyl)-4-methylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(6-methoxyquinolin-8-yl)-4-methylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-(6-methoxyquinolin-8-yl)-4-methylbenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(6-methoxyquinolin-8-yl)-4-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(6-methoxy-8-quinolyl)-4-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O3S/c1-12-5-7-15(8-6-12)23(20,21)19-16-11-14(22-2)10-13-4-3-9-18-17(13)16/h3-11,19H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HKRNYOZJJMFDBV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
328.08816355

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)OC)C=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)OC)C=CC=N3

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.08816355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  13  8
10  17  8
11  12  8
12  13  8
14  18  8
15  19  8
16  18  8
16  19  8
17  20  8
20  21  8
6  21  8
6  8  8
7  11  8
7  8  8
8  10  8
9  14  8
9  15  8

$$$$