56928025
  -OEChem-05102401192D

 57 61  0     0  0  0  0  0  0999 V2000
    6.3301   -5.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    2.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    1.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    0.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  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 28  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  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 44  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  2  0  0  0  0
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 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
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 27 29  2  0  0  0  0
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 31 54  1  0  0  0  0
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 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56928025

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
940

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAEAAAAAAAAAAAAAAAAAAAAAA8YMECAAAAAACBUAAAHgRQQAABrAzB2AQwwYNAAAKIAqRSQHDCABAlAgQIiBmIZOgIYDLAlbGUIQhggADIy9cZiYCOgAEAAAAQAAAAAgAAACAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-bromo-<I>N</I>-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-bromo-N-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]benzenesulfonamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H22BrN3O4S/c27-18-10-12-20(13-11-18)35(33,34)28-23-24(26(32)22-9-5-4-8-21(22)25(23)31)30-16-14-29(15-17-30)19-6-2-1-3-7-19/h1-13,28H,14-17H2

> <PUBCHEM_IUPAC_INCHIKEY>
NSQKZCNVIIUVNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
551.05144

> <PUBCHEM_MOLECULAR_FORMULA>
C26H22BrN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
552.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=C(C=C5)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=C(C=C5)Br

> <PUBCHEM_CACTVS_TPSA>
95.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
551.05144

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
15  21  8
15  22  8
18  20  8
18  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  29  8
25  30  8
26  30  8
27  29  8
28  31  8
28  32  8
31  33  8
32  34  8
33  35  8
34  35  8

$$$$