5220114
  -OEChem-05042402082D

 53 56  0     0  0  0  0  0  0999 V2000
    4.5981   -4.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 N   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
    3.7320    1.7500    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
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    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
    2.0000    3.7500    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
    6.3301    2.2500    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
    2.0000    4.7500    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
    7.1962    0.7500    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
    8.0901    0.2153    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
    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
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    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
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.5600    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
    8.0829   -0.4046    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
    3.1951   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  2  0  0  0  0
  4 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 45  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5220114

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
837

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAEAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgRQQAABrAzB2AQyAYNAAAKIAqRSQHBCABAkAAQIiBmIAOgIYDKAlTGUIQAggACIi9cZiYCOgAEAAAAQAAAAAgAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxo-2-naphthyl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-bromo-N-[3-(4-ethyl-1-piperazinyl)-1,4-dioxo-2-naphthalenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-bromo-<I>N</I>-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-bromanyl-N-[3-(4-ethylpiperazin-1-yl)-1,4-bis(oxidanylidene)naphthalen-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-bromo-N-[3-(4-ethylpiperazino)-1,4-diketo-2-naphthyl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22BrN3O4S/c1-2-25-11-13-26(14-12-25)20-19(21(27)17-5-3-4-6-18(17)22(20)28)24-31(29,30)16-9-7-15(23)8-10-16/h3-10,24H,2,11-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
AWRKOVBQJOYUJX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
503.05144

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22BrN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
504.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
95.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
503.05144

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
18  21  8
18  22  8
21  23  8
22  25  8
23  26  8
24  27  8
24  28  8
25  26  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$