24982027
  -OEChem-05122404182D

 59 61  0     1  0  0  0  0  0999 V2000
    2.8660   -6.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    6.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    5.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    5.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    7.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  5 24  1  0  0  0  0
  5 26  1  0  0  0  0
  6 23  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 51  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 22  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  2  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24982027

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAEAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgRQQAABqDzh0AYyx4PABAKIACVSUHLCCBAhIgQIiBlObKgOJiLE8Z+HOCjk1BHY6heQQAAAABQAAAAAAAAAKAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-bromophenoxy)-N-[4-[methyl-(1-methyl-4-piperidyl)sulfamoyl]phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-bromophenoxy)-N-[4-[methyl-(1-methyl-4-piperidinyl)sulfamoyl]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-bromophenoxy)-<I>N</I>-[4-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
2-(4-bromophenoxy)-N-[4-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-bromanylphenoxy)-N-[4-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-bromophenoxy)-N-[4-[methyl-(1-methyl-4-piperidyl)sulfamoyl]phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28BrN3O4S/c1-16(30-20-8-4-17(23)5-9-20)22(27)24-18-6-10-21(11-7-18)31(28,29)26(3)19-12-14-25(2)15-13-19/h4-11,16,19H,12-15H2,1-3H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
FACJLGXUVVXWOR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
509.09839

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28BrN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
510.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC1=CC=C(C=C1)S(=O)(=O)N(C)C2CCN(CC2)C)OC3=CC=C(C=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NC1=CC=C(C=C1)S(=O)(=O)N(C)C2CCN(CC2)C)OC3=CC=C(C=C3)Br

> <PUBCHEM_CACTVS_TPSA>
87.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
509.09839

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
24  25  3
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$