53466534
  -OEChem-04252407242D

 53 54  0     0  0  0  0  0  0999 V2000
    9.7942    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    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
   10.6603    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   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
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    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
   10.6603   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  2  0  0  0  0
  9 12  1  0  0  0  0
  9 21  2  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  2  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53466534

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAQQQAAADSjBWAQyAYLAAAKAAiBCAHDCABAgAAAIiJgIBIgIICKAkRGEIAhgkACIiAcQgMAOwAAAAAAEAACAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(isobutylamino)methyl]phenyl]-N-isopropyl-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(2-methylpropylamino)methyl]phenyl]-N-propan-2-ylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(2-methylpropylamino)methyl]phenyl]-<I>N</I>-propan-2-ylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[(2-methylpropylamino)methyl]phenyl]-N-propan-2-ylbenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[(2-methylpropylamino)methyl]phenyl]-N-propan-2-yl-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(isobutylamino)methyl]phenyl]-N-isopropyl-benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28N2O2S/c1-15(2)13-21-14-17-9-11-18(12-10-17)19-7-5-6-8-20(19)25(23,24)22-16(3)4/h5-12,15-16,21-22H,13-14H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
VYLGOZBQIOSNNK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
360.18714931

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
360.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CNCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)NC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CNCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)NC(C)C

> <PUBCHEM_CACTVS_TPSA>
66.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.18714931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  16  8
12  17  8
13  18  8
13  19  8
16  18  8
17  19  8
20  24  8
21  25  8
24  25  8
8  20  8
8  9  8
9  21  8

$$$$